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IBS-ZINC04428013

MMsINC code: MMs01886101

Type: Neutral
Formula: C16H10N4O6
SMILES:   OC(=O)c1cc(Nc2c3ncccc3c([N+](=O)[O-])cc2[N+](=O)[O-])ccc1
InChI:   InChI=1/C16H10N4O6/c21-16(22)9-3-1-4-10(7-9)18-15-13(20(25)26)8-12(19(23)24)11-5-2-6-17-14(11)15/h1-8,18H,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=135.594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.278 g/mol  logS: -5.1436  SlogP: 3.493  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106508  Sterimol/B1: 2.53797  Sterimol/B2: 5.40096  Sterimol/B3: 5.41007
  Sterimol/B4: 5.89576  Sterimol/L: 15.7903 
 
 Surface and Volume Properties
  Accessible surface: 536.591  Positive charged surface: 245.882  Negative charged surface: 285.988  Volume: 287.125
  Hydrophobic surface: 273.35  Hydrophilic surface: 263.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01886102
IBS-ZINC04428013