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MAYBRIDGE-ZINC04347719

 MMsINC code: MMs02170192
Type: Neutral
Formula: C9H10N2O2
SMILES:   O=[N+]([O-])c1ccc(N2CCC2)cc1
InChI:   InChI=1/C9H10N2O2/c12-11(13)9-4-2-8(3-5-9)10-6-1-7-10/h2-5H,1,6-7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.191 g/mol  logS: -2.45313  SlogP: 1.8049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0407771  Sterimol/B1: 2.3464  Sterimol/B2: 2.45001  Sterimol/B3: 3.14704
  Sterimol/B4: 4.834  Sterimol/L: 12.0503 
 
 Surface and Volume Properties
  Accessible surface: 361.844  Positive charged surface: 95.0893  Negative charged surface: 145.52  Volume: 166.25
  Hydrophobic surface: 253.476  Hydrophilic surface: 108.368
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.