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CHEMBRIDGE-ZINC00272276

 MMsINC code: MMs00599538
Type: Neutral
Formula: C8H8N4O3
SMILES:   O(n1nnc2c1cc([N+](=O)[O-])cc2)CC
InChI:   InChI=1/C8H8N4O3/c1-2-15-11-8-5-6(12(13)14)3-4-7(8)9-10-11/h3-5H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.2139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.177 g/mol  logS: -2.30089  SlogP: 0.788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0147388  Sterimol/B1: 2.37544  Sterimol/B2: 2.37626  Sterimol/B3: 3.98786
  Sterimol/B4: 5.24525  Sterimol/L: 13.1923 
 
 Surface and Volume Properties
  Accessible surface: 398.086  Positive charged surface: 182.113  Negative charged surface: 215.973  Volume: 174.125
  Hydrophobic surface: 225.208  Hydrophilic surface: 172.878
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.