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ENAMINE-ZINC03362843

 MMsINC code: MMs01396839
Type: Neutral
Formula: C17H20N4O3
SMILES:   O=C1N(CC(=O)NC(C)C)C(=O)NC1Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C17H20N4O3/c1-10(2)19-15(22)9-21-16(23)14(20-17(21)24)7-11-8-18-13-6-4-3-5-12(11)13/h3-6,8,10,14,18H,7,9H2,1-2H3,(H,19,22)(H,20,24)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.2466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.372 g/mol  logS: -2.98075  SlogP: 1.15537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0405427  Sterimol/B1: 2.4623  Sterimol/B2: 4.23895  Sterimol/B3: 4.43122
  Sterimol/B4: 5.01547  Sterimol/L: 17.9566 
 
 Surface and Volume Properties
  Accessible surface: 589.411  Positive charged surface: 368.551  Negative charged surface: 216.734  Volume: 311.625
  Hydrophobic surface: 368.245  Hydrophilic surface: 221.166
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.