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IBS-ZINC02314589

 MMsINC code: MMs01830290
Type: Neutral
Formula: C18H12Cl2N6O
SMILES:   Clc1cc(Cl)ccc1C(=O)NNc1ncnc2n(ncc12)-c1ccccc1
InChI:   InChI=1/C18H12Cl2N6O/c19-11-6-7-13(15(20)8-11)18(27)25-24-16-14-9-23-26(17(14)22-10-21-16)12-4-2-1-3-5-12/h1-10H,(H,25,27)(H,21,22,24)

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Potential Energy
Epot(MMFF94)=115.327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.241 g/mol  logS: -6.49995  SlogP: 3.8792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00647468  Sterimol/B1: 2.63603  Sterimol/B2: 2.73062  Sterimol/B3: 3.95525
  Sterimol/B4: 5.45501  Sterimol/L: 20.9396 
 
 Surface and Volume Properties
  Accessible surface: 628.904  Positive charged surface: 303.414  Negative charged surface: 319.467  Volume: 336.75
  Hydrophobic surface: 510.19  Hydrophilic surface: 118.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.