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ASINEX-ZINC04006783

 MMsINC code: MMs00295754
Type: Neutral
Formula: C12H16N4O3
SMILES:   o1nc2c(n1)c([N+](=O)[O-])ccc2N(CCC)CCC
InChI:   InChI=1/C12H16N4O3/c1-3-7-15(8-4-2)9-5-6-10(16(17)18)12-11(9)13-19-14-12/h5-6H,3-4,7-8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.285 g/mol  logS: -3.61513  SlogP: 2.7574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19883  Sterimol/B1: 2.39061  Sterimol/B2: 3.8126  Sterimol/B3: 4.75706
  Sterimol/B4: 8.26573  Sterimol/L: 13.7718 
 
 Surface and Volume Properties
  Accessible surface: 478.471  Positive charged surface: 277.996  Negative charged surface: 200.476  Volume: 241.75
  Hydrophobic surface: 266.823  Hydrophilic surface: 211.648
 
 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.