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PUBCHEM-ZINC05625802

 MMsINC code: MMs03328363
Type: Neutral
Formula: C12H12ClN3O
SMILES:   Clc1ccc(cc1)CC=1C(=O)N=C(NC=1C)N
InChI:   InChI=1/C12H12ClN3O/c1-7-10(11(17)16-12(14)15-7)6-8-2-4-9(13)5-3-8/h2-5H,6H2,1H3,(H3,14,15,16,17)

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Potential Energy
Epot(MMFF94)=15.3565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.701 g/mol  logS: -3.49322  SlogP: 1.60097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158887  Sterimol/B1: 2.1505  Sterimol/B2: 3.67218  Sterimol/B3: 4.39553
  Sterimol/B4: 6.37258  Sterimol/L: 13.3952 
 
 Surface and Volume Properties
  Accessible surface: 435.659  Positive charged surface: 230.168  Negative charged surface: 205.491  Volume: 222.375
  Hydrophobic surface: 284.9  Hydrophilic surface: 150.759
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.