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CHEMBRIDGE-ZINC04093873

 MMsINC code: MMs00761482
Type: Neutral
Formula: C8H8N4O3
SMILES:   o1nc2c(n1)ccc(NCC)c2[N+](=O)[O-]
InChI:   InChI=1/C8H8N4O3/c1-2-9-6-4-3-5-7(11-15-10-5)8(6)12(13)14/h3-4,9H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.5564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.177 g/mol  logS: -2.75343  SlogP: 1.5628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0355187  Sterimol/B1: 2.85872  Sterimol/B2: 2.87131  Sterimol/B3: 4.48908
  Sterimol/B4: 4.68288  Sterimol/L: 12.1486 
 
 Surface and Volume Properties
  Accessible surface: 381.078  Positive charged surface: 189.69  Negative charged surface: 191.388  Volume: 171
  Hydrophobic surface: 167.748  Hydrophilic surface: 213.33
 
 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: no related molecules available.