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LOPAC-ZINC04467875

 MMsINC code: MMs02126204
Type: Neutral
Formula: C11H18ClN7O
SMILES:   Clc1nc(C(=O)N=C(N)N)c(nc1N(CC(C)C)C)N
InChI:   InChI=1/C11H18ClN7O/c1-5(2)4-19(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)=102.127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.766 g/mol  logS: -1.75004  SlogP: 0.218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.067062  Sterimol/B1: 3.52737  Sterimol/B2: 3.57669  Sterimol/B3: 3.99677
  Sterimol/B4: 6.09786  Sterimol/L: 16.1065 
 
 Surface and Volume Properties
  Accessible surface: 533.903  Positive charged surface: 370.551  Negative charged surface: 163.353  Volume: 269.125
  Hydrophobic surface: 231.427  Hydrophilic surface: 302.476
 
 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


MMs02126205
LOPAC-ZINC04467875