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CHEMBLOCK-ZINC01428586

 MMsINC code: MMs00522437
Type: Neutral
Formula: C13H15N3O2
SMILES:   O(C)c1cc(NC(=O)c2cn(nc2C)C)ccc1
InChI:   InChI=1/C13H15N3O2/c1-9-12(8-16(2)15-9)13(17)14-10-5-4-6-11(7-10)18-3/h4-8H,1-3H3,(H,14,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.5392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.282 g/mol  logS: -2.04869  SlogP: 2.34862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0312261  Sterimol/B1: 2.04919  Sterimol/B2: 2.13125  Sterimol/B3: 3.38966
  Sterimol/B4: 7.11694  Sterimol/L: 15.2098 
 
 Surface and Volume Properties
  Accessible surface: 486.853  Positive charged surface: 342.567  Negative charged surface: 144.286  Volume: 239.625
  Hydrophobic surface: 409.679  Hydrophilic surface: 77.174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.