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IBS-ZINC02214901

 MMsINC code: MMs01805254
Type: Neutral
Formula: C15H12N4O3
SMILES:   Oc1cc(ccc1O)\C=C/1\N2N=C3CCC=C3NC2=NC\1=O
InChI:   InChI=1/C15H12N4O3/c20-12-5-4-8(7-13(12)21)6-11-14(22)17-15-16-9-2-1-3-10(9)18-19(11)15/h2,4-7,20-21H,1,3H2,(H,16,17,22)/b11-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.286 g/mol  logS: -2.91556  SlogP: 1.2738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0214012  Sterimol/B1: 2.54788  Sterimol/B2: 3.3518  Sterimol/B3: 3.37189
  Sterimol/B4: 4.88091  Sterimol/L: 16.3353 
 
 Surface and Volume Properties
  Accessible surface: 505.831  Positive charged surface: 318.891  Negative charged surface: 186.94  Volume: 258.125
  Hydrophobic surface: 273.307  Hydrophilic surface: 232.524
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.