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CHEMBLOCK-ZINC06668022

 MMsINC code: MMs00582174
Type: Neutral
Formula: C16H13ClN8O2
SMILES:   Clc1cc(ccc1)-c1[nH]c2N=C(NC(=O)c2c1C=1C(=O)NC(=NC=1N)N)N
InChI:   InChI=1/C16H13ClN8O2/c17-6-3-1-2-5(4-6)10-7(8-11(18)22-15(19)24-13(8)26)9-12(21-10)23-16(20)25-14(9)27/h1-4H,(H5,18,19,22,24,26)(H4,20,21,23,25,27)

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Potential Energy
Epot(MMFF94)=-5.60402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.787 g/mol  logS: -5.07515  SlogP: 0.0965  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134895  Sterimol/B1: 2.35689  Sterimol/B2: 3.4599  Sterimol/B3: 5.08074
  Sterimol/B4: 9.69752  Sterimol/L: 14.5574 
 
 Surface and Volume Properties
  Accessible surface: 573.462  Positive charged surface: 327.362  Negative charged surface: 246.1  Volume: 314.5
  Hydrophobic surface: 201.621  Hydrophilic surface: 371.841
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.