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ASINEX-ZINC04426762

 MMsINC code: MMs00335301
Type: Neutral
Formula: C12H14N4O3
SMILES:   o1nc2c(n1)ccc(N1CCCCCC1)c2[N+](=O)[O-]
InChI:   InChI=1/C12H14N4O3/c17-16(18)12-10(15-7-3-1-2-4-8-15)6-5-9-11(12)14-19-13-9/h5-6H,1-4,7-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.269 g/mol  logS: -3.51309  SlogP: 2.5114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18264  Sterimol/B1: 2.4652  Sterimol/B2: 3.52284  Sterimol/B3: 4.18322
  Sterimol/B4: 6.43684  Sterimol/L: 12.7935 
 
 Surface and Volume Properties
  Accessible surface: 432.455  Positive charged surface: 249.837  Negative charged surface: 182.618  Volume: 228.375
  Hydrophobic surface: 260.252  Hydrophilic surface: 172.203
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.