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PUBCHEM-ZINC00174294

 MMsINC code: MMs02636384
Type: Neutral
Formula: C11H15N3O2
SMILES:   OCc1cc(cc(\C=N\NC(=O)N)c1C)C
InChI:   InChI=1/C11H15N3O2/c1-7-3-9(5-13-14-11(12)16)8(2)10(4-7)6-15/h3-5,15H,6H2,1-2H3,(H3,12,14,16)/b13-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.8127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.26 g/mol  logS: -2.43632  SlogP: 1.06434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0177946  Sterimol/B1: 2.34465  Sterimol/B2: 2.41402  Sterimol/B3: 2.50314
  Sterimol/B4: 7.16062  Sterimol/L: 13.5141 
 
 Surface and Volume Properties
  Accessible surface: 438.69  Positive charged surface: 295.6  Negative charged surface: 143.091  Volume: 215.25
  Hydrophobic surface: 235.871  Hydrophilic surface: 202.819
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.