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CHEMBLOCK-ZINC02537748

 MMsINC code: MMs00532838
Type: Neutral
Formula: C11H11Cl2N3
SMILES:   Clc1cc(Cl)ccc1Cn1nc(N)cc1C
InChI:   InChI=1/C11H11Cl2N3/c1-7-4-11(14)15-16(7)6-8-2-3-9(12)5-10(8)13/h2-5H,6H2,1H3,(H2,14,15)

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Potential Energy
Epot(MMFF94)=25.2659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.136 g/mol  logS: -3.29694  SlogP: 3.39522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143917  Sterimol/B1: 2.03029  Sterimol/B2: 3.62766  Sterimol/B3: 4.02743
  Sterimol/B4: 7.00814  Sterimol/L: 12.7202 
 
 Surface and Volume Properties
  Accessible surface: 440.924  Positive charged surface: 217.955  Negative charged surface: 222.969  Volume: 224.875
  Hydrophobic surface: 339.037  Hydrophilic surface: 101.887
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.