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NCID-ZINC01717051

 MMsINC code: MMs02342604
Type: Neutral
Formula: C8H7ClN4O
SMILES:   Clc1nc(nc2[nH]ccc12)NC(=O)C
InChI:   InChI=1/C8H7ClN4O/c1-4(14)11-8-12-6(9)5-2-3-10-7(5)13-8/h2-3H,1H3,(H2,10,11,12,13,14)

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Potential Energy
Epot(MMFF94)=10.5093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.624 g/mol  logS: -3.67144  SlogP: 1.5697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00784969  Sterimol/B1: 2.37491  Sterimol/B2: 2.3752  Sterimol/B3: 3.55578
  Sterimol/B4: 5.45309  Sterimol/L: 12.8946 
 
 Surface and Volume Properties
  Accessible surface: 382.08  Positive charged surface: 198.279  Negative charged surface: 177.416  Volume: 176.25
  Hydrophobic surface: 234.794  Hydrophilic surface: 147.286
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.