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AURORAFEINCHEMIE-ZINC03921237

 MMsINC code: MMs00457860
Type: Neutral
Formula: C7H7N3O3
SMILES:   O=CNNc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C7H7N3O3/c11-5-8-9-6-1-3-7(4-2-6)10(12)13/h1-5,9H,(H,8,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.2327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.151 g/mol  logS: -1.97077  SlogP: 0.6677  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.33392e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09823  Sterimol/B3: 2.50442
  Sterimol/B4: 5.11784  Sterimol/L: 12.9226 
 
 Surface and Volume Properties
  Accessible surface: 356.184  Positive charged surface: 165.353  Negative charged surface: 190.831  Volume: 152.5
  Hydrophobic surface: 164.242  Hydrophilic surface: 191.942
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.