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APOLLO-ZINC00165712

 MMsINC code: MMs00047849
Type: Neutral
Formula: C14H19N3
SMILES:   n1n(C)c(N)cc1-c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C14H19N3/c1-14(2,3)11-7-5-10(6-8-11)12-9-13(15)17(4)16-12/h5-9H,15H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.3007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.327 g/mol  logS: -4.16183  SlogP: 3.326  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0403561  Sterimol/B1: 2.37518  Sterimol/B2: 3.16188  Sterimol/B3: 4.56847
  Sterimol/B4: 4.87405  Sterimol/L: 14.4484 
 
 Surface and Volume Properties
  Accessible surface: 479.078  Positive charged surface: 322.009  Negative charged surface: 157.069  Volume: 249.375
  Hydrophobic surface: 347.462  Hydrophilic surface: 131.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.