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CHEMDIV-ZINC04936147

 MMsINC code: MMs00970901
Type: Neutral
Formula: C17H17Cl2N5O
SMILES:   Clc1cc(NC(=O)CCC=2C(=Nc3n(nc(n3)C)C=2C)C)cc(Cl)c1
InChI:   InChI=1/C17H17Cl2N5O/c1-9-15(10(2)24-17(20-9)21-11(3)23-24)4-5-16(25)22-14-7-12(18)6-13(19)8-14/h6-8H,4-5H2,1-3H3,(H,22,25)

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Potential Energy
Epot(MMFF94)=85.2729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.263 g/mol  logS: -4.90043  SlogP: 4.64922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0511965  Sterimol/B1: 2.29067  Sterimol/B2: 2.99217  Sterimol/B3: 4.82413
  Sterimol/B4: 7.20531  Sterimol/L: 19.4579 
 
 Surface and Volume Properties
  Accessible surface: 626.247  Positive charged surface: 301.52  Negative charged surface: 324.726  Volume: 332.25
  Hydrophobic surface: 504.893  Hydrophilic surface: 121.354
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.