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NCID-ZINC01652221

 MMsINC code: MMs02291500
Type: Neutral
Formula: C11H8ClN5O
SMILES:   Clc1ccc(-n2c3N=C(NC(=O)c3nc2)N)cc1
InChI:   InChI=1/C11H8ClN5O/c12-6-1-3-7(4-2-6)17-5-14-8-9(17)15-11(13)16-10(8)18/h1-5H,(H3,13,15,16,18)

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Potential Energy
Epot(MMFF94)=42.4126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.672 g/mol  logS: -3.65922  SlogP: 1.2153  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.054099  Sterimol/B1: 2.2031  Sterimol/B2: 3.68377  Sterimol/B3: 3.68418
  Sterimol/B4: 5.28077  Sterimol/L: 13.4182 
 
 Surface and Volume Properties
  Accessible surface: 446.255  Positive charged surface: 233.73  Negative charged surface: 212.525  Volume: 216.5
  Hydrophobic surface: 266.366  Hydrophilic surface: 179.889
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.