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NCID-ZINC04715382

 MMsINC code: MMs02396460
Type: Neutral
Formula: C7H6ClN5O
SMILES:   Clc1nc(nc2[nH]cnc12)NC(=O)C
InChI:   InChI=1/C7H6ClN5O/c1-3(14)11-7-12-5(8)4-6(13-7)10-2-9-4/h2H,1H3,(H2,9,10,11,12,13,14)

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Potential Energy
Epot(MMFF94)=16.6242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.612 g/mol  logS: -3.32868  SlogP: 0.9647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00862436  Sterimol/B1: 2.09819  Sterimol/B2: 2.51215  Sterimol/B3: 3.25179
  Sterimol/B4: 5.66371  Sterimol/L: 12.8611 
 
 Surface and Volume Properties
  Accessible surface: 382.238  Positive charged surface: 230.039  Negative charged surface: 152.199  Volume: 167.875
  Hydrophobic surface: 232.195  Hydrophilic surface: 150.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.