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PUBCHEM-ZINC01736156

 MMsINC code: MMs02819650
Type: Neutral
Formula: C8H13N3
SMILES:   n1c(C)c(C)c(nc1CC)N
InChI:   InChI=1/C8H13N3/c1-4-7-10-6(3)5(2)8(9)11-7/h4H2,1-3H3,(H2,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.3919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 151.213 g/mol  logS: -0.9878  SlogP: 1.23801  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0780986  Sterimol/B1: 2.04756  Sterimol/B2: 3.39707  Sterimol/B3: 4.48957
  Sterimol/B4: 4.79541  Sterimol/L: 10.8981 
 
 Surface and Volume Properties
  Accessible surface: 360.787  Positive charged surface: 257.952  Negative charged surface: 102.834  Volume: 159.375
  Hydrophobic surface: 249.39  Hydrophilic surface: 111.397
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.