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NCID-ZINC01872314

 MMsINC code: MMs02376770
Type: Neutral
Formula: C16H12N2O2
SMILES:   O=C1N2N(CC=CC2)C(=O)c2c1cc1c(c2)cccc1
InChI:   InChI=1/C16H12N2O2/c19-15-13-9-11-5-1-2-6-12(11)10-14(13)16(20)18-8-4-3-7-17(15)18/h1-6,9-10H,7-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.3081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.284 g/mol  logS: -4.25846  SlogP: 2.2226  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0197895  Sterimol/B1: 2.5821  Sterimol/B2: 2.94018  Sterimol/B3: 3.68969
  Sterimol/B4: 5.08088  Sterimol/L: 14.1056 
 
 Surface and Volume Properties
  Accessible surface: 464.334  Positive charged surface: 262.534  Negative charged surface: 190.729  Volume: 243.75
  Hydrophobic surface: 338.124  Hydrophilic surface: 126.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.