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SIAL-ZINC04529439

 MMsINC code: MMs03917105
Type: Neutral
Formula: C7H7N3O3
SMILES:   O(C)c1cc([N+](=O)[O-])ccc1N=N
InChI:   InChI=1/C7H7N3O3/c1-13-7-4-5(10(11)12)2-3-6(7)9-8/h2-4,8H,1H3/b9-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.6685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.151 g/mol  logS: -2.40042  SlogP: 2.26587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0186833  Sterimol/B1: 2.37325  Sterimol/B2: 2.37714  Sterimol/B3: 2.53808
  Sterimol/B4: 7.64224  Sterimol/L: 11.1609 
 
 Surface and Volume Properties
  Accessible surface: 357.055  Positive charged surface: 186.865  Negative charged surface: 170.19  Volume: 153.75
  Hydrophobic surface: 209.94  Hydrophilic surface: 147.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.