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IBS-ZINC05163709

 MMsINC code: MMs01926313
Type: Neutral
Formula: C10H15ClN6O2
SMILES:   Clc1nc(N2CCN(CC2)CC)c([N+](=O)[O-])c(n1)N
InChI:   InChI=1/C10H15ClN6O2/c1-2-15-3-5-16(6-4-15)9-7(17(18)19)8(12)13-10(11)14-9/h2-6H2,1H3,(H2,12,13,14)

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Potential Energy
Epot(MMFF94)=92.7744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.723 g/mol  logS: -3.05875  SlogP: 0.7623  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.110393  Sterimol/B1: 2.78896  Sterimol/B2: 4.51745  Sterimol/B3: 4.76003
  Sterimol/B4: 5.60775  Sterimol/L: 14.5309 
 
 Surface and Volume Properties
  Accessible surface: 489.401  Positive charged surface: 296.527  Negative charged surface: 192.875  Volume: 244.25
  Hydrophobic surface: 290.017  Hydrophilic surface: 199.384
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01926314
IBS-ZINC05163709