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ACDBLOCKS-ZINC04234704

 MMsINC code: MMs00001997
Type: Neutral
Formula: C12H15N3
SMILES:   [nH]1nc(cc1N)-c1ccc(cc1)C(C)C
InChI:   InChI=1/C12H15N3/c1-8(2)9-3-5-10(6-4-9)11-7-12(13)15-14-11/h3-8H,1-2H3,(H3,13,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.7753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.273 g/mol  logS: -3.7526  SlogP: 2.7823  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0491934  Sterimol/B1: 2.37373  Sterimol/B2: 2.86314  Sterimol/B3: 4.453
  Sterimol/B4: 4.87421  Sterimol/L: 14.291 
 
 Surface and Volume Properties
  Accessible surface: 427.933  Positive charged surface: 273.577  Negative charged surface: 154.356  Volume: 212.875
  Hydrophobic surface: 263.835  Hydrophilic surface: 164.098
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.