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IBS-ZINC05215431

 MMsINC code: MMs01931729
Type: Neutral
Formula: C11H16ClN5O2
SMILES:   Clc1nc(N2CC(CC(C2)C)C)c([N+](=O)[O-])c(n1)N
InChI:   InChI=1/C11H16ClN5O2/c1-6-3-7(2)5-16(4-6)10-8(17(18)19)9(13)14-11(12)15-10/h6-7H,3-5H2,1-2H3,(H2,13,14,15)/t6-,7-/m1/s1

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Potential Energy
Epot(MMFF94)=72.8357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.735 g/mol  logS: -3.8425  SlogP: 2.1027  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.211281  Sterimol/B1: 2.63795  Sterimol/B2: 3.84294  Sterimol/B3: 5.6156
  Sterimol/B4: 5.95197  Sterimol/L: 12.4672 
 
 Surface and Volume Properties
  Accessible surface: 478.011  Positive charged surface: 269.964  Negative charged surface: 208.047  Volume: 247.75
  Hydrophobic surface: 273.183  Hydrophilic surface: 204.828
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.