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MAYBRIDGE-ZINC00088997

 MMsINC code: MMs02129865
Type: Neutral
Formula: C13H15Cl2N5
SMILES:   Clc1cccc(Cl)c1Cn1nc(nn1)N1CCCCC1
InChI:   InChI=1/C13H15Cl2N5/c14-11-5-4-6-12(15)10(11)9-20-17-13(16-18-20)19-7-2-1-3-8-19/h4-6H,1-3,7-9H2

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Potential Energy
Epot(MMFF94)=73.1031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.204 g/mol  logS: -3.74925  SlogP: 3.2849  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0977309  Sterimol/B1: 2.28088  Sterimol/B2: 4.19484  Sterimol/B3: 5.09015
  Sterimol/B4: 5.27761  Sterimol/L: 14.8005 
 
 Surface and Volume Properties
  Accessible surface: 518.828  Positive charged surface: 292.585  Negative charged surface: 226.243  Volume: 274.25
  Hydrophobic surface: 446.178  Hydrophilic surface: 72.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.