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CHEMDIV-ZINC00165168

 MMsINC code: MMs00835055
Type: Neutral
Formula: C8H15N3
SMILES:   n1n(C(C)(C)C)c(N)cc1C
InChI:   InChI=1/C8H15N3/c1-6-5-7(9)11(10-6)8(2,3)4/h5H,9H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.6432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.229 g/mol  logS: -1.04209  SlogP: 1.84022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16445  Sterimol/B1: 3.08724  Sterimol/B2: 3.62381  Sterimol/B3: 3.62479
  Sterimol/B4: 5.36888  Sterimol/L: 10.3751 
 
 Surface and Volume Properties
  Accessible surface: 361.391  Positive charged surface: 246.181  Negative charged surface: 115.21  Volume: 166.125
  Hydrophobic surface: 259.617  Hydrophilic surface: 101.774
 
 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.