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IBS-ZINC00544260

 MMsINC code: MMs01751895
Type: Neutral
Formula: C18H12N6O
SMILES:   Oc1ccc(cc1)-c1n2c(nn1)-c1c(n(nc1)-c1ccccc1)N=C2
InChI:   InChI=1/C18H12N6O/c25-14-8-6-12(7-9-14)16-21-22-18-15-10-20-24(13-4-2-1-3-5-13)17(15)19-11-23(16)18/h1-11,25H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.335 g/mol  logS: -5.90865  SlogP: 3.0249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0162929  Sterimol/B1: 2.60844  Sterimol/B2: 2.77246  Sterimol/B3: 2.79112
  Sterimol/B4: 7.53782  Sterimol/L: 17.1376 
 
 Surface and Volume Properties
  Accessible surface: 553.648  Positive charged surface: 299.031  Negative charged surface: 254.617  Volume: 295.875
  Hydrophobic surface: 421.502  Hydrophilic surface: 132.146
 
 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.