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ASINEX-ZINC04309559

 MMsINC code: MMs00323951
Type: Neutral
Formula: C16H11Cl3N4O
SMILES:   Clc1cc(N=Nc2c(nn(c2O)-c2ccc(Cl)cc2)C)ccc1Cl
InChI:   InChI=1/C16H11Cl3N4O/c1-9-15(21-20-11-4-7-13(18)14(19)8-11)16(24)23(22-9)12-5-2-10(17)3-6-12/h2-8,24H,1H3/b21-20+

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Potential Energy
Epot(MMFF94)=100.947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.65 g/mol  logS: -5.89716  SlogP: 6.26192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.016395  Sterimol/B1: 2.23222  Sterimol/B2: 2.5307  Sterimol/B3: 2.98209
  Sterimol/B4: 8.13291  Sterimol/L: 19.1783 
 
 Surface and Volume Properties
  Accessible surface: 601.433  Positive charged surface: 233.947  Negative charged surface: 367.486  Volume: 316.125
  Hydrophobic surface: 558.962  Hydrophilic surface: 42.471
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.