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LOPAC-ZINC03871092

 MMsINC code: MMs02125922
Type: Neutral
Formula: C11H18ClN7O
SMILES:   Clc1nc(C(=O)N=C(N)N)c(nc1N(C(C)C)CC)N
InChI:   InChI=1/C11H18ClN7O/c1-4-19(5(2)3)9-7(12)16-6(8(13)17-9)10(20)18-11(14)15/h5H,4H2,1-3H3,(H2,13,17)(H4,14,15,18,20)

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Potential Energy
Epot(MMFF94)=112.832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.766 g/mol  logS: -2.00092  SlogP: 0.3605  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116364  Sterimol/B1: 2.09677  Sterimol/B2: 2.82935  Sterimol/B3: 5.65427
  Sterimol/B4: 5.94536  Sterimol/L: 14.8698 
 
 Surface and Volume Properties
  Accessible surface: 515.528  Positive charged surface: 333.503  Negative charged surface: 182.025  Volume: 266.75
  Hydrophobic surface: 207.856  Hydrophilic surface: 307.672
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02125923
LOPAC-ZINC03871092