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CHEMBLOCK-ZINC00251946

 MMsINC code: MMs00503467
Type: Neutral
Formula: C15H13N5O3
SMILES:   Oc1cc(O)ccc1\C=N\NC(=O)Cn1nnc2c1cccc2
InChI:   InChI=1/C15H13N5O3/c21-11-6-5-10(14(22)7-11)8-16-18-15(23)9-20-13-4-2-1-3-12(13)17-19-20/h1-8,21-22H,9H2,(H,18,23)/b16-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.7283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.301 g/mol  logS: -2.50648  SlogP: 1.2592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0544979  Sterimol/B1: 2.48474  Sterimol/B2: 3.41347  Sterimol/B3: 4.84127
  Sterimol/B4: 5.80895  Sterimol/L: 17.3155 
 
 Surface and Volume Properties
  Accessible surface: 552.589  Positive charged surface: 316.274  Negative charged surface: 236.315  Volume: 276.875
  Hydrophobic surface: 335.527  Hydrophilic surface: 217.062
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.