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PUBCHEM-ZINC05800421

 MMsINC code: MMs03391947
Type: Neutral
Formula: C14H16N4O
SMILES:   O=C1N=C(NC(=C1)C)NN\C=C/Cc1ccccc1
InChI:   InChI=1/C14H16N4O/c1-11-10-13(19)17-14(16-11)18-15-9-5-8-12-6-3-2-4-7-12/h2-7,9-10,15H,8H2,1H3,(H2,16,17,18,19)/b9-5-

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Potential Energy
Epot(MMFF94)=46.3131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.309 g/mol  logS: -2.61321  SlogP: 1.22657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0493415  Sterimol/B1: 2.92606  Sterimol/B2: 4.00974  Sterimol/B3: 4.23753
  Sterimol/B4: 4.38958  Sterimol/L: 16.7333 
 
 Surface and Volume Properties
  Accessible surface: 525.737  Positive charged surface: 304.676  Negative charged surface: 221.061  Volume: 254.875
  Hydrophobic surface: 390.683  Hydrophilic surface: 135.054
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.