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CHEMDIV-ZINC03892629

 MMsINC code: MMs00917120
Type: Neutral
Formula: C17H13N3O2
SMILES:   O=C1N(CCn2ccnc2)C(=O)c2c3c1cccc3ccc2
InChI:   InChI=1/C17H13N3O2/c21-16-13-5-1-3-12-4-2-6-14(15(12)13)17(22)20(16)10-9-19-8-7-18-11-19/h1-8,11H,9-10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.5954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.31 g/mol  logS: -4.10518  SlogP: 2.5989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.020215  Sterimol/B1: 2.43536  Sterimol/B2: 2.53814  Sterimol/B3: 2.90798
  Sterimol/B4: 7.28367  Sterimol/L: 15.5149 
 
 Surface and Volume Properties
  Accessible surface: 505.078  Positive charged surface: 311.084  Negative charged surface: 182.923  Volume: 268.125
  Hydrophobic surface: 409.727  Hydrophilic surface: 95.351
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.