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IBS-ZINC01075833

 MMsINC code: MMs01760710
Type: Neutral
Formula: C18H14N4O2
SMILES:   o1nc(nc1-c1cccnc1)-c1cc2cc(ccc2nc1OC)C
InChI:   InChI=1/C18H14N4O2/c1-11-5-6-15-13(8-11)9-14(18(20-15)23-2)16-21-17(24-22-16)12-4-3-7-19-10-12/h3-10H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.336 g/mol  logS: -6.20353  SlogP: 3.66382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00411532  Sterimol/B1: 2.37849  Sterimol/B2: 2.46811  Sterimol/B3: 2.5122
  Sterimol/B4: 7.14511  Sterimol/L: 18.4066 
 
 Surface and Volume Properties
  Accessible surface: 565.796  Positive charged surface: 374.599  Negative charged surface: 185.887  Volume: 297.375
  Hydrophobic surface: 480.749  Hydrophilic surface: 85.047
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.