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CHEMBRIDGE-ZINC00439855

 MMsINC code: MMs00615750
Type: Neutral
Formula: C15H12N2O2
SMILES:   O=C1c2c(cccc2)C(=O)c2nc3n(c12)CCCC3
InChI:   InChI=1/C15H12N2O2/c18-14-9-5-1-2-6-10(9)15(19)13-12(14)16-11-7-3-4-8-17(11)13/h1-2,5-6H,3-4,7-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.0018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.273 g/mol  logS: -3.1083  SlogP: 2.26117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0215931  Sterimol/B1: 2.94498  Sterimol/B2: 2.95359  Sterimol/B3: 4.3399
  Sterimol/B4: 4.41484  Sterimol/L: 14.3038 
 
 Surface and Volume Properties
  Accessible surface: 449.201  Positive charged surface: 282.205  Negative charged surface: 166.996  Volume: 235
  Hydrophobic surface: 351.495  Hydrophilic surface: 97.706
 
 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.