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ASINEX-ZINC04006786

 MMsINC code: MMs00295756
Type: Neutral
Formula: C12H14N4O3
SMILES:   o1nc2c(n1)c([N+](=O)[O-])ccc2N1CCCCCC1
InChI:   InChI=1/C12H14N4O3/c17-16(18)10-6-5-9(11-12(10)14-19-13-11)15-7-3-1-2-4-8-15/h5-6H,1-4,7-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.274 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: 0.140468  Sterimol/B1: 2.52267  Sterimol/B2: 3.56503  Sterimol/B3: 4.07494
  Sterimol/B4: 5.85997  Sterimol/L: 13.6333 
 
 Surface and Volume Properties
  Accessible surface: 443.877  Positive charged surface: 265.706  Negative charged surface: 178.171  Volume: 229.5
  Hydrophobic surface: 269.481  Hydrophilic surface: 174.396
 
 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.