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IBS-ZINC02222644

 MMsINC code: MMs01807526
Type: Neutral
Formula: C20H16N6O
SMILES:   Oc1ccccc1-c1n2c(nn1)-c1c(n(nc1)-c1ccc(cc1C)C)N=C2
InChI:   InChI=1/C20H16N6O/c1-12-7-8-16(13(2)9-12)26-18-15(10-22-26)20-24-23-19(25(20)11-21-18)14-5-3-4-6-17(14)27/h3-11,27H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.389 g/mol  logS: -6.54304  SlogP: 3.64174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0472047  Sterimol/B1: 2.24036  Sterimol/B2: 3.0797  Sterimol/B3: 4.0288
  Sterimol/B4: 8.03628  Sterimol/L: 17.7079 
 
 Surface and Volume Properties
  Accessible surface: 605.188  Positive charged surface: 357.044  Negative charged surface: 248.144  Volume: 334.25
  Hydrophobic surface: 488.087  Hydrophilic surface: 117.101
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.