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PUBCHEM-ZINC04115587

 MMsINC code: MMs03092599
Type: Neutral
Formula: C9H12N2O3
SMILES:   O(CCC)c1cccc(N)c1[N+](=O)[O-]
InChI:   InChI=1/C9H12N2O3/c1-2-6-14-8-5-3-4-7(10)9(8)11(12)13/h3-5H,2,6,10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.1957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.206 g/mol  logS: -2.47535  SlogP: 1.9658  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0300006  Sterimol/B1: 2.85751  Sterimol/B2: 2.87156  Sterimol/B3: 4.57031
  Sterimol/B4: 4.6678  Sterimol/L: 12.984 
 
 Surface and Volume Properties
  Accessible surface: 408.045  Positive charged surface: 237.275  Negative charged surface: 170.77  Volume: 183.75
  Hydrophobic surface: 251.721  Hydrophilic surface: 156.324
 
 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.