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ASINEX-ZINC03998417

 MMsINC code: MMs00295332
Type: Neutral
Formula: C12H14N4O3
SMILES:   O(CC)c1ccc(Nc2[nH]nc(C)c2[N+](=O)[O-])cc1
InChI:   InChI=1/C12H14N4O3/c1-3-19-10-6-4-9(5-7-10)13-12-11(16(17)18)8(2)14-15-12/h4-7H,3H2,1-2H3,(H2,13,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.2526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.269 g/mol  logS: -3.23371  SlogP: 2.76862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0249084  Sterimol/B1: 2.67748  Sterimol/B2: 3.26297  Sterimol/B3: 3.57138
  Sterimol/B4: 5.30943  Sterimol/L: 15.6188 
 
 Surface and Volume Properties
  Accessible surface: 498.355  Positive charged surface: 273.728  Negative charged surface: 224.627  Volume: 237.625
  Hydrophobic surface: 334.281  Hydrophilic surface: 164.074
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.