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CHEMDIV-ZINC06737396

 MMsINC code: MMs01005625
Type: Neutral
Formula: C13H10Cl2N4O
SMILES:   Clc1cccc(Cl)c1-c1noc(C)c1-c1cn[nH]c1N
InChI:   InChI=1/C13H10Cl2N4O/c1-6-10(7-5-17-18-13(7)16)12(19-20-6)11-8(14)3-2-4-9(11)15/h2-5H,1H3,(H3,16,17,18)

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Potential Energy
Epot(MMFF94)=88.225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.156 g/mol  logS: -5.10294  SlogP: 3.92912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.270612  Sterimol/B1: 3.1274  Sterimol/B2: 4.32214  Sterimol/B3: 4.51544
  Sterimol/B4: 6.46113  Sterimol/L: 12.0864 
 
 Surface and Volume Properties
  Accessible surface: 468.584  Positive charged surface: 217.023  Negative charged surface: 251.561  Volume: 256.75
  Hydrophobic surface: 343.351  Hydrophilic surface: 125.233
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.