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PUBCHEM-ZINC02010417

 MMsINC code: MMs02848717
Type: Neutral
Formula: C10H13ClN6
SMILES:   Clc1nc(nc(n1)NC(C#N)(C)C)NC1CC1
InChI:   InChI=1/C10H13ClN6/c1-10(2,5-12)17-9-15-7(11)14-8(16-9)13-6-3-4-6/h6H,3-4H2,1-2H3,(H2,13,14,15,16,17)

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Potential Energy
Epot(MMFF94)=-28.2916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.709 g/mol  logS: -4.1668  SlogP: 1.81338  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.068368  Sterimol/B1: 2.37516  Sterimol/B2: 4.67878  Sterimol/B3: 4.87361
  Sterimol/B4: 5.17549  Sterimol/L: 14.387 
 
 Surface and Volume Properties
  Accessible surface: 479.05  Positive charged surface: 260.711  Negative charged surface: 218.339  Volume: 231
  Hydrophobic surface: 248.774  Hydrophilic surface: 230.276
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.