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ASINEX-ZINC01417172

 MMsINC code: MMs00253990
Type: Neutral
Formula: C18H14N4O
SMILES:   O(C)c1ccc(cc1)-c1n2N=C(C=Cc2nn1)c1ccccc1
InChI:   InChI=1/C18H14N4O/c1-23-15-9-7-14(8-10-15)18-20-19-17-12-11-16(21-22(17)18)13-5-3-2-4-6-13/h2-12H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.337 g/mol  logS: -5.37941  SlogP: 3.2329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00658286  Sterimol/B1: 2.48732  Sterimol/B2: 2.56166  Sterimol/B3: 2.70687
  Sterimol/B4: 8.60386  Sterimol/L: 15.1144 
 
 Surface and Volume Properties
  Accessible surface: 541.85  Positive charged surface: 301.61  Negative charged surface: 240.24  Volume: 289.5
  Hydrophobic surface: 471.563  Hydrophilic surface: 70.287
 
 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.