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ASINEX-ZINC00271287

 MMsINC code: MMs00104602
Type: Neutral
Formula: C21H17N3O2
SMILES:   o1c2c(nc1-c1ccc(NC(=O)c3cccnc3)cc1)cc(cc2C)C
InChI:   InChI=1/C21H17N3O2/c1-13-10-14(2)19-18(11-13)24-21(26-19)15-5-7-17(8-6-15)23-20(25)16-4-3-9-22-12-16/h3-12H,1-2H3,(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.0625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.386 g/mol  logS: -6.04679  SlogP: 4.75894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00806712  Sterimol/B1: 2.34658  Sterimol/B2: 2.49181  Sterimol/B3: 2.85654
  Sterimol/B4: 6.52455  Sterimol/L: 21.0161 
 
 Surface and Volume Properties
  Accessible surface: 623.866  Positive charged surface: 390.191  Negative charged surface: 233.675  Volume: 331.5
  Hydrophobic surface: 534.77  Hydrophilic surface: 89.096
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.