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PUBCHEM-ZINC01259231

 MMsINC code: MMs02792292
Type: Neutral
Formula: C14H14N2O2
SMILES:   O=C(NO)c1ccc(cc1)-c1cc(NC)ccc1
InChI:   InChI=1/C14H14N2O2/c1-15-13-4-2-3-12(9-13)10-5-7-11(8-6-10)14(17)16-18/h2-9,15,18H,1H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.6181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.278 g/mol  logS: -3.66323  SlogP: 2.5143  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00330751  Sterimol/B1: 2.37469  Sterimol/B2: 2.37531  Sterimol/B3: 2.47873
  Sterimol/B4: 5.87903  Sterimol/L: 15.8851 
 
 Surface and Volume Properties
  Accessible surface: 482.266  Positive charged surface: 276.884  Negative charged surface: 192.878  Volume: 235.625
  Hydrophobic surface: 334.555  Hydrophilic surface: 147.711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.