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CHEMDIV-ZINC06349005

 MMsINC code: MMs00998480
Type: Neutral
Formula: C16H16N4O2
SMILES:   o1cccc1CNc1nc(nn1C(=O)CC)-c1ccccc1
InChI:   InChI=1/C16H16N4O2/c1-2-14(21)20-16(17-11-13-9-6-10-22-13)18-15(19-20)12-7-4-3-5-8-12/h3-10H,2,11H2,1H3,(H,17,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.1889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.33 g/mol  logS: -5.07716  SlogP: 3.4668  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0309003  Sterimol/B1: 2.433  Sterimol/B2: 3.04882  Sterimol/B3: 3.4562
  Sterimol/B4: 10.2204  Sterimol/L: 16.2671 
 
 Surface and Volume Properties
  Accessible surface: 566.555  Positive charged surface: 335.901  Negative charged surface: 230.654  Volume: 286.5
  Hydrophobic surface: 460.496  Hydrophilic surface: 106.059
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.