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PUBCHEM-ZINC04679932

 MMsINC code: MMs03154599
Type: Neutral
Formula: C10H8N2O2
SMILES:   O=[N+]([O-])c1ccc(cc1)C1(CC1)C#N
InChI:   InChI=1/C10H8N2O2/c11-7-10(5-6-10)8-1-3-9(4-2-8)12(13)14/h1-4H,5-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.6395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.186 g/mol  logS: -2.88901  SlogP: 2.14998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0697357  Sterimol/B1: 3.12333  Sterimol/B2: 3.20308  Sterimol/B3: 3.24789
  Sterimol/B4: 4.91976  Sterimol/L: 11.4278 
 
 Surface and Volume Properties
  Accessible surface: 380.427  Positive charged surface: 152.933  Negative charged surface: 227.494  Volume: 175.875
  Hydrophobic surface: 191.246  Hydrophilic surface: 189.181
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.