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ASINEX-ZINC00978103

 MMsINC code: MMs00227355
Type: Neutral
Formula: C21H17N3O
SMILES:   O1c2c(C3N(N=C(C3)c3ccccc3)C1c1cccnc1)cccc2
InChI:   InChI=1/C21H17N3O/c1-2-7-15(8-3-1)18-13-19-17-10-4-5-11-20(17)25-21(24(19)23-18)16-9-6-12-22-14-16/h1-12,14,19,21H,13H2/t19-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.387 g/mol  logS: -3.9458  SlogP: 4.5149  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103296  Sterimol/B1: 3.50765  Sterimol/B2: 3.67115  Sterimol/B3: 4.67812
  Sterimol/B4: 6.58614  Sterimol/L: 15.886 
 
 Surface and Volume Properties
  Accessible surface: 568.686  Positive charged surface: 352.669  Negative charged surface: 216.017  Volume: 318.75
  Hydrophobic surface: 527.138  Hydrophilic surface: 41.548
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.