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VITASM-ZINC04616437

 MMsINC code: MMs03954190
Type: Neutral
Formula: C21H19N3O
SMILES:   O=C(Nc1ccccc1)N\N=C(\C)/c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C21H19N3O/c1-16(23-24-21(25)22-20-10-6-3-7-11-20)17-12-14-19(15-13-17)18-8-4-2-5-9-18/h2-15H,1H3,(H2,22,24,25)/b23-16+

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Potential Energy
Epot(MMFF94)=110.304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.403 g/mol  logS: -6.16787  SlogP: 4.8993  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00775106  Sterimol/B1: 1.969  Sterimol/B2: 2.53527  Sterimol/B3: 2.91491
  Sterimol/B4: 8.84121  Sterimol/L: 19.3 
 
 Surface and Volume Properties
  Accessible surface: 611.679  Positive charged surface: 314.788  Negative charged surface: 286.27  Volume: 333.125
  Hydrophobic surface: 537.252  Hydrophilic surface: 74.427
 
 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.