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ENAMINE-ZINC03310756

 MMsINC code: MMs01363746
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.22791 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: 0.0703841  Sterimol/B1: 3.0301  Sterimol/B2: 3.72083  Sterimol/B3: 3.82104
  Sterimol/B4: 7.90212  Sterimol/L: 15.9527 
 
 Surface and Volume Properties
  Accessible surface: 588.252  Positive charged surface: 346.545  Negative charged surface: 239.23  Volume: 325.375
  Hydrophobic surface: 318.72  Hydrophilic surface: 269.532
 
 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


MMs01363748
ENAMINE-ZINC03310756


MMs01363747
ENAMINE-ZINC03310756