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CHEMBRIDGE-ZINC04810567

 MMsINC code: MMs00789132
Type: Neutral
Formula: C14H13N3O2
SMILES:   O=C1N(CCCn2ccnc2)C(=O)c2c1cccc2
InChI:   InChI=1/C14H13N3O2/c18-13-11-4-1-2-5-12(11)14(19)17(13)8-3-7-16-9-6-15-10-16/h1-2,4-6,9-10H,3,7-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.4568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.277 g/mol  logS: -2.42907  SlogP: 1.8358  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.086428  Sterimol/B1: 2.61689  Sterimol/B2: 3.66702  Sterimol/B3: 4.48274
  Sterimol/B4: 4.70576  Sterimol/L: 14.8853 
 
 Surface and Volume Properties
  Accessible surface: 485.703  Positive charged surface: 311.856  Negative charged surface: 173.847  Volume: 244
  Hydrophobic surface: 372.249  Hydrophilic surface: 113.454
 
 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.