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PUBCHEM-ZINC05800420

 MMsINC code: MMs03391946
Type: Neutral
Formula: C14H16N4O
SMILES:   O=C1N=C(NC(=C1)C)NN\C=C(/C)\c1ccccc1
InChI:   InChI=1/C14H16N4O/c1-10(12-6-4-3-5-7-12)9-15-18-14-16-11(2)8-13(19)17-14/h3-9,15H,1-2H3,(H2,16,17,18,19)/b10-9+

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Potential Energy
Epot(MMFF94)=49.8428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.309 g/mol  logS: -2.56869  SlogP: 1.5312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0337126  Sterimol/B1: 2.26029  Sterimol/B2: 3.09295  Sterimol/B3: 3.55021
  Sterimol/B4: 6.02889  Sterimol/L: 17.0573 
 
 Surface and Volume Properties
  Accessible surface: 514.629  Positive charged surface: 296.136  Negative charged surface: 218.493  Volume: 254.375
  Hydrophobic surface: 393.71  Hydrophilic surface: 120.919
 
 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.