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PUBCHEM-ZINC03715974

 MMsINC code: MMs03055274
Type: Neutral
Formula: C12H15N3O
SMILES:   O(C)c1ccc(cc1-c1[nH]nc(N)c1)CC
InChI:   InChI=1/C12H15N3O/c1-3-8-4-5-11(16-2)9(6-8)10-7-12(13)15-14-10/h4-7H,3H2,1-2H3,(H3,13,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.1544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.272 g/mol  logS: -3.28776  SlogP: 2.22987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0713277  Sterimol/B1: 2.15763  Sterimol/B2: 2.27371  Sterimol/B3: 3.5104
  Sterimol/B4: 7.97211  Sterimol/L: 12.7386 
 
 Surface and Volume Properties
  Accessible surface: 451.529  Positive charged surface: 324.374  Negative charged surface: 127.155  Volume: 218.375
  Hydrophobic surface: 288.024  Hydrophilic surface: 163.505
 
 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.