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ASINEX-ZINC03092762

 MMsINC code: MMs00285664
Type: Neutral
Formula: C8H10N6O4
SMILES:   o1nc(N)c(OCCn2cc([N+](=O)[O-])nc2C)n1
InChI:   InChI=1/C8H10N6O4/c1-5-10-6(14(15)16)4-13(5)2-3-17-8-7(9)11-18-12-8/h4H,2-3H2,1H3,(H2,9,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.206 g/mol  logS: -1.80418  SlogP: 0.41032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0914842  Sterimol/B1: 2.19673  Sterimol/B2: 3.42054  Sterimol/B3: 3.95287
  Sterimol/B4: 6.92992  Sterimol/L: 14.9653 
 
 Surface and Volume Properties
  Accessible surface: 461.225  Positive charged surface: 261.87  Negative charged surface: 199.355  Volume: 206.625
  Hydrophobic surface: 155.378  Hydrophilic surface: 305.847
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.