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CHEMBRIDGE-ZINC00310934

 MMsINC code: MMs00606342
Type: Neutral
Formula: C16H19N3O3
SMILES:   o1nc(nc1CCC1CCCCC1)-c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C16H19N3O3/c20-19(21)14-9-7-13(8-10-14)16-17-15(22-18-16)11-6-12-4-2-1-3-5-12/h7-10,12H,1-6,11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.93 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.346 g/mol  logS: -7.32548  SlogP: 4.15767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0402527  Sterimol/B1: 2.93105  Sterimol/B2: 3.17304  Sterimol/B3: 3.40939
  Sterimol/B4: 5.48351  Sterimol/L: 18.6868 
 
 Surface and Volume Properties
  Accessible surface: 553.746  Positive charged surface: 327.363  Negative charged surface: 226.382  Volume: 283.5
  Hydrophobic surface: 424.199  Hydrophilic surface: 129.547
 
 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.