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PUBCHEM-ZINC06582097

 MMsINC code: MMs03808011
Type: Neutral
Formula: C12H14N4O
SMILES:   OC(CNc1nc(ncc1)N)c1ccccc1
InChI:   InChI=1/C12H14N4O/c13-12-14-7-6-11(16-12)15-8-10(17)9-4-2-1-3-5-9/h1-7,10,17H,8H2,(H3,13,14,15,16)/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.9909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.271 g/mol  logS: -2.28344  SlogP: 1.2998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0766446  Sterimol/B1: 3.60022  Sterimol/B2: 3.77571  Sterimol/B3: 3.78195
  Sterimol/B4: 4.71316  Sterimol/L: 15.473 
 
 Surface and Volume Properties
  Accessible surface: 468.695  Positive charged surface: 309.483  Negative charged surface: 159.212  Volume: 223.875
  Hydrophobic surface: 287.136  Hydrophilic surface: 181.559
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.