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APOLLO-ZINC04286738

 MMsINC code: MMs00058389
Type: Neutral
Formula: C16H13Cl2N5O2
SMILES:   Clc1c2c(ncc1C(O\N=C(/N)\c1ccc(Cl)cc1)=O)n(nc2C)C
InChI:   InChI=1/C16H13Cl2N5O2/c1-8-12-13(18)11(7-20-15(12)23(2)21-8)16(24)25-22-14(19)9-3-5-10(17)6-4-9/h3-7H,1-2H3,(H2,19,22)

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Potential Energy
Epot(MMFF94)=116.672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.219 g/mol  logS: -5.86585  SlogP: 3.42002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00357388  Sterimol/B1: 2.12367  Sterimol/B2: 2.51056  Sterimol/B3: 2.5118
  Sterimol/B4: 7.19698  Sterimol/L: 19.2483 
 
 Surface and Volume Properties
  Accessible surface: 599.746  Positive charged surface: 332.402  Negative charged surface: 261.942  Volume: 320
  Hydrophobic surface: 479.875  Hydrophilic surface: 119.871
 
 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.