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IBS-ZINC00540713

 MMsINC code: MMs01750796
Type: Neutral
Formula: C19H15N5O2
SMILES:   O1c2[nH]nc(c2C(C(C#N)=C1N)c1ccncc1)-c1cc(OC)ccc1
InChI:   InChI=1/C19H15N5O2/c1-25-13-4-2-3-12(9-13)17-16-15(11-5-7-22-8-6-11)14(10-20)18(21)26-19(16)24-23-17/h2-9,15H,21H2,1H3,(H,23,24)/t15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.362 g/mol  logS: -4.22217  SlogP: 2.69848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157405  Sterimol/B1: 4.4404  Sterimol/B2: 4.67791  Sterimol/B3: 5.01225
  Sterimol/B4: 5.74645  Sterimol/L: 15.494 
 
 Surface and Volume Properties
  Accessible surface: 558.573  Positive charged surface: 372.687  Negative charged surface: 185.886  Volume: 316.5
  Hydrophobic surface: 351.602  Hydrophilic surface: 206.971
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.