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CHEMBLOCK-ZINC00044242

 MMsINC code: MMs00488150
Type: Neutral
Formula: C18H15N3O2
SMILES:   Oc1c(cccc1\C=N\N=C/1\c2c(NC\1=O)cccc2)CC=C
InChI:   InChI=1/C18H15N3O2/c1-2-6-12-7-5-8-13(17(12)22)11-19-21-16-14-9-3-4-10-15(14)20-18(16)23/h2-5,7-11,22H,1,6H2,(H,20,21,23)/b19-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.337 g/mol  logS: -4.93884  SlogP: 2.89597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0198071  Sterimol/B1: 2.097  Sterimol/B2: 2.42151  Sterimol/B3: 3.7704
  Sterimol/B4: 7.70111  Sterimol/L: 17.138 
 
 Surface and Volume Properties
  Accessible surface: 567.601  Positive charged surface: 354.407  Negative charged surface: 213.195  Volume: 294
  Hydrophobic surface: 397.281  Hydrophilic surface: 170.32
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.