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CHEMDIV-ZINC06298082

 MMsINC code: MMs00998326
Type: Neutral
Formula: C15H14N4O2
SMILES:   o1cccc1CNc1nc(nn1C(=O)C)-c1ccccc1
InChI:   InChI=1/C15H14N4O2/c1-11(20)19-15(16-10-13-8-5-9-21-13)17-14(18-19)12-6-3-2-4-7-12/h2-9H,10H2,1H3,(H,16,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.4871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.303 g/mol  logS: -4.87539  SlogP: 3.0767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0279818  Sterimol/B1: 2.34322  Sterimol/B2: 3.05243  Sterimol/B3: 3.45271
  Sterimol/B4: 9.28294  Sterimol/L: 16.2252 
 
 Surface and Volume Properties
  Accessible surface: 542.426  Positive charged surface: 304.616  Negative charged surface: 237.81  Volume: 267.375
  Hydrophobic surface: 447.099  Hydrophilic surface: 95.327
 
 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.