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CHEMBLOCK-ZINC04189030

 MMsINC code: MMs00546216
Type: Neutral
Formula: C10H7N3O4
SMILES:   o1c(ccc1[N+](=O)[O-])\C=C\C(=O)n1nccc1
InChI:   InChI=1/C10H7N3O4/c14-9(12-7-1-6-11-12)4-2-8-3-5-10(17-8)13(15)16/h1-7H/b4-2+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.1794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.183 g/mol  logS: -3.22902  SlogP: 1.7379  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.2982e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09858  Sterimol/B3: 4.27682
  Sterimol/B4: 4.596  Sterimol/L: 14.7966 
 
 Surface and Volume Properties
  Accessible surface: 438.581  Positive charged surface: 197.252  Negative charged surface: 241.329  Volume: 196
  Hydrophobic surface: 256.748  Hydrophilic surface: 181.833
 
 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.