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PUBCHEM-ZINC00345929

 MMsINC code: MMs02660269
Type: Neutral
Formula: C9H12N2O2
SMILES:   O=[N+]([O-])c1cc(N)ccc1CCC
InChI:   InChI=1/C9H12N2O2/c1-2-3-7-4-5-8(10)6-9(7)11(12)13/h4-6H,2-3,10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.7973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.207 g/mol  logS: -3.0869  SlogP: 2.12947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0609216  Sterimol/B1: 2.42316  Sterimol/B2: 3.13933  Sterimol/B3: 3.51723
  Sterimol/B4: 5.37268  Sterimol/L: 11.8254 
 
 Surface and Volume Properties
  Accessible surface: 374.966  Positive charged surface: 217.611  Negative charged surface: 157.355  Volume: 172.375
  Hydrophobic surface: 224.963  Hydrophilic surface: 150.003
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.