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CHEMBLOCK-ZINC00505563

 MMsINC code: MMs00504957
Type: Neutral
Formula: C8H8Cl2N6
SMILES:   Clc1cc(Cl)ccc1CNn1nnnc1N
InChI:   InChI=1/C8H8Cl2N6/c9-6-2-1-5(7(10)3-6)4-12-16-8(11)13-14-15-16/h1-3,12H,4H2,(H2,11,13,15)

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Potential Energy
Epot(MMFF94)=37.2903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.1 g/mol  logS: -2.48586  SlogP: 1.5722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110738  Sterimol/B1: 2.19449  Sterimol/B2: 2.75606  Sterimol/B3: 4.36289
  Sterimol/B4: 4.98863  Sterimol/L: 13.8569 
 
 Surface and Volume Properties
  Accessible surface: 435.42  Positive charged surface: 171.653  Negative charged surface: 229.937  Volume: 205.25
  Hydrophobic surface: 292.823  Hydrophilic surface: 142.597
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.