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NCID-ZINC04896472

 MMsINC code: MMs02413555
Type: Neutral
Formula: C20H11N3O2
SMILES:   O=C1c2c(cccc2-n2nnc3c2cccc3)C(=O)c2c1cccc2
InChI:   InChI=1/C20H11N3O2/c24-19-12-6-1-2-7-13(12)20(25)18-14(19)8-5-11-17(18)23-16-10-4-3-9-15(16)21-22-23/h1-11H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.327 g/mol  logS: -5.37465  SlogP: 3.1959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0583749  Sterimol/B1: 3.23864  Sterimol/B2: 3.53526  Sterimol/B3: 4.33479
  Sterimol/B4: 7.42532  Sterimol/L: 15.157 
 
 Surface and Volume Properties
  Accessible surface: 520.204  Positive charged surface: 249.132  Negative charged surface: 271.072  Volume: 296
  Hydrophobic surface: 417.152  Hydrophilic surface: 103.052
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.