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ASINEX-ZINC03996101

 MMsINC code: MMs00295177
Type: Neutral
Formula: C8H8N4O4
SMILES:   o1nc2c(n1)ccc(NCCO)c2[N+](=O)[O-]
InChI:   InChI=1/C8H8N4O4/c13-4-3-9-6-2-1-5-7(11-16-10-5)8(6)12(14)15/h1-2,9,13H,3-4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.176 g/mol  logS: -2.22368  SlogP: 0.5352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.041831  Sterimol/B1: 2.53404  Sterimol/B2: 2.68482  Sterimol/B3: 3.08122
  Sterimol/B4: 6.58788  Sterimol/L: 12.2657 
 
 Surface and Volume Properties
  Accessible surface: 394.301  Positive charged surface: 207.701  Negative charged surface: 186.6  Volume: 178.75
  Hydrophobic surface: 155.807  Hydrophilic surface: 238.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.