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PUBCHEM-ZINC04350584

 MMsINC code: MMs03115936
Type: Neutral
Formula: C11H15ClN4O3
SMILES:   Clc1nc(nc(N2CCCCC2CO)c1[N+](=O)[O-])C
InChI:   InChI=1/C11H15ClN4O3/c1-7-13-10(12)9(16(18)19)11(14-7)15-5-3-2-4-8(15)6-17/h8,17H,2-6H2,1H3/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=74.9151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.719 g/mol  logS: -2.90609  SlogP: 1.69782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.321436  Sterimol/B1: 2.37457  Sterimol/B2: 3.93318  Sterimol/B3: 4.69094
  Sterimol/B4: 7.32758  Sterimol/L: 11.7888 
 
 Surface and Volume Properties
  Accessible surface: 465.822  Positive charged surface: 278.251  Negative charged surface: 187.571  Volume: 244.625
  Hydrophobic surface: 343.093  Hydrophilic surface: 122.729
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.