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IBS-ZINC04339842

 MMsINC code: MMs01885353
Type: Tautomer
Formula: C12H15N3
SMILES:   n1c2c(cccc2)c(N)c(C)c1N(C)C
InChI:   InChI=1/C12H15N3/c1-8-11(13)9-6-4-5-7-10(9)14-12(8)15(2)3/h4-7H,1-3H3,(H2,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.7564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.273 g/mol  logS: -2.09344  SlogP: 2.19142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0971134  Sterimol/B1: 2.45283  Sterimol/B2: 3.52933  Sterimol/B3: 3.57987
  Sterimol/B4: 6.91258  Sterimol/L: 11.8209 
 
 Surface and Volume Properties
  Accessible surface: 421.407  Positive charged surface: 309.853  Negative charged surface: 105.994  Volume: 210.25
  Hydrophobic surface: 368.927  Hydrophilic surface: 52.48
 
 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:


MMs01885352
IBS-ZINC04339842