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NCID-ZINC01690106

 MMsINC code: MMs02322451
Type: Neutral
Formula: C9H12N2O3
SMILES:   O(CCCC)c1ncc([N+](=O)[O-])cc1
InChI:   InChI=1/C9H12N2O3/c1-2-3-6-14-9-5-4-8(7-10-9)11(12)13/h4-5,7H,2-3,6H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.1618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.206 g/mol  logS: -2.32281  SlogP: 2.1687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0189435  Sterimol/B1: 2.37583  Sterimol/B2: 2.37607  Sterimol/B3: 3.6756
  Sterimol/B4: 4.0796  Sterimol/L: 15.0867 
 
 Surface and Volume Properties
  Accessible surface: 417.547  Positive charged surface: 260.484  Negative charged surface: 157.063  Volume: 184.375
  Hydrophobic surface: 290.706  Hydrophilic surface: 126.841
 
 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.