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ENAMINE-ZINC03402302

 MMsINC code: MMs01420635
Type: Neutral
Formula: C13H9Cl2N5O
SMILES:   Clc1cc(NC(=O)c2nc3n(n2)C(=CC=N3)C)ccc1Cl
InChI:   InChI=1/C13H9Cl2N5O/c1-7-4-5-16-13-18-11(19-20(7)13)12(21)17-8-2-3-9(14)10(15)6-8/h2-6H,1H3,(H,17,21)

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Potential Energy
Epot(MMFF94)=92.6033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.155 g/mol  logS: -4.63393  SlogP: 3.4139  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0153583  Sterimol/B1: 2.47705  Sterimol/B2: 2.95035  Sterimol/B3: 3.54539
  Sterimol/B4: 5.90202  Sterimol/L: 17.1207 
 
 Surface and Volume Properties
  Accessible surface: 527.611  Positive charged surface: 246.813  Negative charged surface: 280.799  Volume: 263.75
  Hydrophobic surface: 377.851  Hydrophilic surface: 149.76
 
 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.