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ASINEX-ZINC03882150

 MMsINC code: MMs00291647
Type: Neutral
Formula: C13H12N4O4
SMILES:   O=[N+]([O-])c1cc(ccc1N)Cc1cc([N+](=O)[O-])c(N)cc1
InChI:   InChI=1/C13H12N4O4/c14-10-3-1-8(6-12(10)16(18)19)5-9-2-4-11(15)13(7-9)17(20)21/h1-4,6-7H,5,14-15H2

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Potential Energy
Epot(MMFF94)=115.839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.263 g/mol  logS: -4.52348  SlogP: 2.25817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130365  Sterimol/B1: 2.9774  Sterimol/B2: 3.46299  Sterimol/B3: 4.1545
  Sterimol/B4: 6.21293  Sterimol/L: 13.4421 
 
 Surface and Volume Properties
  Accessible surface: 481.846  Positive charged surface: 234.587  Negative charged surface: 247.259  Volume: 245.875
  Hydrophobic surface: 228.918  Hydrophilic surface: 252.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 0  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.