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MDPI-ZINC02016611

 MMsINC code: MMs02176204
Type: Neutral
Formula: C14H12N4O
SMILES:   o1c(nnc1-c1ccccc1N)-c1ccccc1N
InChI:   InChI=1/C14H12N4O/c15-11-7-3-1-5-9(11)13-17-18-14(19-13)10-6-2-4-8-12(10)16/h1-8H,15-16H2

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Potential Energy
Epot(MMFF94)=92.3685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.277 g/mol  logS: -5.47933  SlogP: 2.568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0984479  Sterimol/B1: 2.46544  Sterimol/B2: 3.49066  Sterimol/B3: 4.44502
  Sterimol/B4: 4.9644  Sterimol/L: 15.3089 
 
 Surface and Volume Properties
  Accessible surface: 475.931  Positive charged surface: 272.956  Negative charged surface: 202.975  Volume: 237
  Hydrophobic surface: 329.411  Hydrophilic surface: 146.52
 
 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.