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ASINEX-ZINC00343406

 MMsINC code: MMs00121500
Type: Neutral
Formula: C8H11N3O4
SMILES:   O(C(=O)Cn1cc([N+](=O)[O-])nc1C)CC
InChI:   InChI=1/C8H11N3O4/c1-3-15-8(12)5-10-4-7(11(13)14)9-6(10)2/h4H,3,5H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.7157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.193 g/mol  logS: -1.71227  SlogP: 0.92922  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0743556  Sterimol/B1: 2.84147  Sterimol/B2: 3.45206  Sterimol/B3: 4.04172
  Sterimol/B4: 4.93154  Sterimol/L: 14.1418 
 
 Surface and Volume Properties
  Accessible surface: 422.158  Positive charged surface: 239.505  Negative charged surface: 182.653  Volume: 187.625
  Hydrophobic surface: 238.03  Hydrophilic surface: 184.128
 
 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.