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CHEMSTAR-ZINC02568908

 MMsINC code: MMs01081645
Type: Tautomer
Formula: C12H17N3
SMILES:   n1c2c(n(CCC(C)C)c1N)cccc2
InChI:   InChI=1/C12H17N3/c1-9(2)7-8-15-11-6-4-3-5-10(11)14-12(15)13/h3-6,9H,7-8H2,1-2H3,(H2,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.6732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.289 g/mol  logS: -3.58063  SlogP: 2.931  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0777816  Sterimol/B1: 2.28719  Sterimol/B2: 2.90667  Sterimol/B3: 4.06085
  Sterimol/B4: 6.63182  Sterimol/L: 12.9572 
 
 Surface and Volume Properties
  Accessible surface: 434.793  Positive charged surface: 289.684  Negative charged surface: 145.109  Volume: 218.5
  Hydrophobic surface: 304.219  Hydrophilic surface: 130.574
 
 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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Parent related molecule:


MMs01081644
CHEMSTAR-ZINC02568908