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CHEMSTAR-ZINC00046218

 MMsINC code: MMs01072417
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)=119.584 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: 0.0285795  Sterimol/B1: 1.969  Sterimol/B2: 2.81477  Sterimol/B3: 3.54289
  Sterimol/B4: 8.95041  Sterimol/L: 19.1576 
 
 Surface and Volume Properties
  Accessible surface: 623.576  Positive charged surface: 329.153  Negative charged surface: 282.744  Volume: 332.25
  Hydrophobic surface: 550.103  Hydrophilic surface: 73.473
 
 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.