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MAYBRIDGE-ZINC00135281

 MMsINC code: MMs02138148
Type: Neutral
Formula: C18H18N4O2
SMILES:   O(C)c1ccc(cc1)\C=N\NC(=O)c1n2c(nc1C)C(=CC=C2)C
InChI:   InChI=1/C18H18N4O2/c1-12-5-4-10-22-16(13(2)20-17(12)22)18(23)21-19-11-14-6-8-15(24-3)9-7-14/h4-11H,1-3H3,(H,21,23)/b19-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.7227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.368 g/mol  logS: -3.30263  SlogP: 2.85162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0507047  Sterimol/B1: 3.6521  Sterimol/B2: 4.17391  Sterimol/B3: 4.79799
  Sterimol/B4: 5.60054  Sterimol/L: 19.6803 
 
 Surface and Volume Properties
  Accessible surface: 611.222  Positive charged surface: 386.741  Negative charged surface: 224.481  Volume: 313
  Hydrophobic surface: 518.408  Hydrophilic surface: 92.814
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.