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IBS-ZINC04844505

 MMsINC code: MMs01901333
Type: Neutral
Formula: C15H12Cl2N6
SMILES:   Clc1cc(Cl)ccc1N=Nc1c(n(nc1N)-c1ccccc1)N
InChI:   InChI=1/C15H12Cl2N6/c16-9-6-7-12(11(17)8-9)20-21-13-14(18)22-23(15(13)19)10-4-2-1-3-5-10/h1-8H,19H2,(H2,18,22)/b21-20+

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Potential Energy
Epot(MMFF94)=97.3298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.209 g/mol  logS: -4.96445  SlogP: 4.7589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0102773  Sterimol/B1: 2.64733  Sterimol/B2: 2.71377  Sterimol/B3: 3.79191
  Sterimol/B4: 5.50645  Sterimol/L: 18.575 
 
 Surface and Volume Properties
  Accessible surface: 569.767  Positive charged surface: 250.612  Negative charged surface: 319.155  Volume: 296.625
  Hydrophobic surface: 457.458  Hydrophilic surface: 112.309
 
 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.