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ASINEX-ZINC04182405

 MMsINC code: MMs00315727
Type: Neutral
Formula: C13H10N4O6
SMILES:   OC(=O)c1cc([N+](=O)[O-])c(NCc2cccnc2)c([N+](=O)[O-])c1
InChI:   InChI=1/C13H10N4O6/c18-13(19)9-4-10(16(20)21)12(11(5-9)17(22)23)15-7-8-2-1-3-14-6-8/h1-6,15H,7H2,(H,18,19)

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Potential Energy
Epot(MMFF94)=148.369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.245 g/mol  logS: -3.24096  SlogP: 2.4747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0207561  Sterimol/B1: 2.63491  Sterimol/B2: 2.68799  Sterimol/B3: 4.65283
  Sterimol/B4: 6.05097  Sterimol/L: 15.9001 
 
 Surface and Volume Properties
  Accessible surface: 486.739  Positive charged surface: 248.405  Negative charged surface: 238.334  Volume: 254.5
  Hydrophobic surface: 237.538  Hydrophilic surface: 249.201
 
 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


MMs00315728
ASINEX-ZINC04182405