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PUBCHEM-ZINC01258168

 MMsINC code: MMs02791953
Type: Neutral
Formula: C14H10N2O2
SMILES:   O=C(NO)c1cc(ccc1)-c1ccccc1C#N
InChI:   InChI=1/C14H10N2O2/c15-9-12-4-1-2-7-13(12)10-5-3-6-11(8-10)14(17)16-18/h1-8,18H,(H,16,17)

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Potential Energy
Epot(MMFF94)=85.7492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.246 g/mol  logS: -4.2177  SlogP: 2.34428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0499153  Sterimol/B1: 3.00118  Sterimol/B2: 3.23068  Sterimol/B3: 3.39739
  Sterimol/B4: 5.82515  Sterimol/L: 14.5461 
 
 Surface and Volume Properties
  Accessible surface: 455.039  Positive charged surface: 223.352  Negative charged surface: 227.253  Volume: 224.125
  Hydrophobic surface: 268.667  Hydrophilic surface: 186.372
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.