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CHEMBRIDGE-ZINC00311801

 MMsINC code: MMs00606593
Type: Neutral
Formula: C16H19N3O3
SMILES:   o1nc(nc1CCC1CCCCC1)-c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C16H19N3O3/c20-19(21)14-8-4-7-13(11-14)16-17-15(22-18-16)10-9-12-5-2-1-3-6-12/h4,7-8,11-12H,1-3,5-6,9-10H2

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Potential Energy
Epot(MMFF94)=70.7099 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: 0.040137  Sterimol/B1: 2.55383  Sterimol/B2: 3.15102  Sterimol/B3: 3.61246
  Sterimol/B4: 6.00772  Sterimol/L: 18.6108 
 
 Surface and Volume Properties
  Accessible surface: 555.091  Positive charged surface: 325.658  Negative charged surface: 229.433  Volume: 282.125
  Hydrophobic surface: 425.108  Hydrophilic surface: 129.983
 
 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.