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NANOSIN-ZINC04255649

 MMsINC code: MMs02204425
Type: Neutral
Formula: C7H8N2O3
SMILES:   O(C)c1cccc([N+](=O)[O-])c1N
InChI:   InChI=1/C7H8N2O3/c1-12-6-4-2-3-5(7(6)8)9(10)11/h2-4H,8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.9162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.152 g/mol  logS: -1.94637  SlogP: 1.1856  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0234475  Sterimol/B1: 2.39709  Sterimol/B2: 2.46275  Sterimol/B3: 3.5557
  Sterimol/B4: 5.05714  Sterimol/L: 11.039 
 
 Surface and Volume Properties
  Accessible surface: 338.757  Positive charged surface: 202.616  Negative charged surface: 136.141  Volume: 145.75
  Hydrophobic surface: 210.511  Hydrophilic surface: 128.246
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.