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PUBCHEM-ZINC04278360

 MMsINC code: MMs03110286
Type: Neutral
Formula: C13H11ClN4O
SMILES:   ClC=1C(=O)N2NC(=NC2=NC=1C)Cc1ccccc1
InChI:   InChI=1/C13H11ClN4O/c1-8-11(14)12(19)18-13(15-8)16-10(17-18)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,15,16,17)

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Potential Energy
Epot(MMFF94)=84.5964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.711 g/mol  logS: -4.11103  SlogP: 1.92317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0773719  Sterimol/B1: 2.30913  Sterimol/B2: 3.61675  Sterimol/B3: 3.6185
  Sterimol/B4: 6.48697  Sterimol/L: 14.3899 
 
 Surface and Volume Properties
  Accessible surface: 483.322  Positive charged surface: 266.075  Negative charged surface: 217.247  Volume: 243.5
  Hydrophobic surface: 369.542  Hydrophilic surface: 113.78
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.