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ASINEX-ZINC00183137

 MMsINC code: MMs00086933
Type: Neutral
Formula: C20H16N4O
SMILES:   O(C)c1ccc(NC=2n3c(nc4c3cccc4)C(C#N)=C(C=2)C)cc1
InChI:   InChI=1/C20H16N4O/c1-13-11-19(22-14-7-9-15(25-2)10-8-14)24-18-6-4-3-5-17(18)23-20(24)16(13)12-21/h3-11,22H,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.375 g/mol  logS: -5.1445  SlogP: 4.26608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192472  Sterimol/B1: 2.43435  Sterimol/B2: 3.68987  Sterimol/B3: 4.76387
  Sterimol/B4: 8.61288  Sterimol/L: 14.8445 
 
 Surface and Volume Properties
  Accessible surface: 557.556  Positive charged surface: 344.282  Negative charged surface: 213.274  Volume: 315.75
  Hydrophobic surface: 439.602  Hydrophilic surface: 117.954
 
 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.