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PUBCHEM-ZINC03145654

 MMsINC code: MMs03001120
Type: Neutral
Formula: C20H17N3O
SMILES:   O=C(Nc1ccccc1)NN=C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C20H17N3O/c24-20(21-18-14-8-3-9-15-18)23-22-19(16-10-4-1-5-11-16)17-12-6-2-7-13-17/h1-15H,(H2,21,23,24)

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Potential Energy
Epot(MMFF94)=98.5828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.376 g/mol  logS: -5.50203  SlogP: 4.2607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0437457  Sterimol/B1: 2.41982  Sterimol/B2: 3.26656  Sterimol/B3: 3.33626
  Sterimol/B4: 9.75147  Sterimol/L: 16.1049 
 
 Surface and Volume Properties
  Accessible surface: 584.446  Positive charged surface: 316.679  Negative charged surface: 267.767  Volume: 315.25
  Hydrophobic surface: 523.289  Hydrophilic surface: 61.157
 
 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.