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NCID-ZINC01570767

 MMsINC code: MMs02231018
Type: Neutral
Formula: C17H15N3
SMILES:   n1n(nc(c1-c1ccccc1)-c1ccccc1)CC=C
InChI:   InChI=1/C17H15N3/c1-2-13-20-18-16(14-9-5-3-6-10-14)17(19-20)15-11-7-4-8-12-15/h2-12H,1,13H2

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Potential Energy
Epot(MMFF94)=88.8405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.328 g/mol  logS: -4.52178  SlogP: 4.0645  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0799413  Sterimol/B1: 2.43016  Sterimol/B2: 3.81629  Sterimol/B3: 6.09256
  Sterimol/B4: 6.22605  Sterimol/L: 13.282 
 
 Surface and Volume Properties
  Accessible surface: 519.429  Positive charged surface: 299.697  Negative charged surface: 219.732  Volume: 268.125
  Hydrophobic surface: 424.94  Hydrophilic surface: 94.489
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.