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ENAMINE-ZINC03310755

 MMsINC code: MMs01363743
Type: Neutral
Formula: C18H18N5O3+
SMILES:   O=C1N(CC(=O)C(C(=[NH2+])C)C#N)C(=O)NC1Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C18H17N5O3/c1-10(20)13(7-19)16(24)9-23-17(25)15(22-18(23)26)6-11-8-21-14-5-3-2-4-12(11)14/h2-5,8,13,15,20-21H,6,9H2,1H3,(H,22,26)/p+1/t13-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.4754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.374 g/mol  logS: -3.13404  SlogP: -0.440346  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0475786  Sterimol/B1: 3.05794  Sterimol/B2: 3.27392  Sterimol/B3: 3.9628
  Sterimol/B4: 6.8614  Sterimol/L: 17.7104 
 
 Surface and Volume Properties
  Accessible surface: 611.88  Positive charged surface: 356.14  Negative charged surface: 250.633  Volume: 327.25
  Hydrophobic surface: 335.146  Hydrophilic surface: 276.734
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01363744
ENAMINE-ZINC03310755


MMs01363745
ENAMINE-ZINC03310755