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ASINEX-ZINC04045571

 MMsINC code: MMs00298382
Type: Neutral
Formula: C10H14N4O5
SMILES:   OCCNCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:   InChI=1/C10H14N4O5/c15-6-5-11-3-4-12-9-2-1-8(13(16)17)7-10(9)14(18)19/h1-2,7,11-12,15H,3-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.1265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.245 g/mol  logS: -2.3262  SlogP: 0.4968  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0205272  Sterimol/B1: 2.43511  Sterimol/B2: 2.70601  Sterimol/B3: 3.0061
  Sterimol/B4: 6.76722  Sterimol/L: 16.458 
 
 Surface and Volume Properties
  Accessible surface: 491.846  Positive charged surface: 273.988  Negative charged surface: 217.859  Volume: 231.375
  Hydrophobic surface: 255.625  Hydrophilic surface: 236.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00298383
ASINEX-ZINC04045571