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MAYBRIDGE-ZINC00089063

 MMsINC code: MMs02129869
Type: Neutral
Formula: C14H18ClN7
SMILES:   Clc1ccc(cc1)/C(=N/N)/Cn1nc(nn1)N1CCCCC1
InChI:   InChI=1/C14H18ClN7/c15-12-6-4-11(5-7-12)13(17-16)10-22-19-14(18-20-22)21-8-2-1-3-9-21/h4-7H,1-3,8-10,16H2/b17-13-

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Potential Energy
Epot(MMFF94)=119.698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.8 g/mol  logS: -3.527  SlogP: 1.9462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0429347  Sterimol/B1: 3.29538  Sterimol/B2: 3.63313  Sterimol/B3: 3.78528
  Sterimol/B4: 5.11437  Sterimol/L: 18.6804 
 
 Surface and Volume Properties
  Accessible surface: 567.922  Positive charged surface: 346.817  Negative charged surface: 221.105  Volume: 293
  Hydrophobic surface: 425.79  Hydrophilic surface: 142.132
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.