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NCID-ZINC01556812

 MMsINC code: MMs02220184
Type: Neutral
Formula: C14H12N2O2
SMILES:   O(C)c1cc2c(c3c(N=C(NC3=O)C)cc2)cc1
InChI:   InChI=1/C14H12N2O2/c1-8-15-12-6-3-9-7-10(18-2)4-5-11(9)13(12)14(17)16-8/h3-7H,1-2H3,(H,15,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.0246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.262 g/mol  logS: -4.12707  SlogP: 2.6417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00864132  Sterimol/B1: 2.37502  Sterimol/B2: 2.51189  Sterimol/B3: 3.85313
  Sterimol/B4: 5.27648  Sterimol/L: 15.0712 
 
 Surface and Volume Properties
  Accessible surface: 443.025  Positive charged surface: 283.438  Negative charged surface: 148.923  Volume: 225.875
  Hydrophobic surface: 352.824  Hydrophilic surface: 90.201
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.