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ENAMINE-ZINC01710930

 MMsINC code: MMs01243534
Type: Neutral
Formula: C8H7N3O3
SMILES:   O=CN\N=C\c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C8H7N3O3/c12-6-10-9-5-7-1-3-8(4-2-7)11(13)14/h1-6H,(H,10,12)/b9-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.6169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.162 g/mol  logS: -2.45676  SlogP: 0.6747  Reactive groups: 0
 
 Topological Properties
  Globularity: 8.73448e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.09869  Sterimol/B3: 2.52425
  Sterimol/B4: 5.19476  Sterimol/L: 14.3319 
 
 Surface and Volume Properties
  Accessible surface: 382.182  Positive charged surface: 191.427  Negative charged surface: 190.756  Volume: 167.25
  Hydrophobic surface: 177.457  Hydrophilic surface: 204.725
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs01243535
ENAMINE-ZINC01710930