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MAYBRIDGE-ZINC05177586

 MMsINC code: MMs02175379
Type: Tautomer
Formula: C10H13N3
SMILES:   n1n(c2c(cccc2)c1CNC)C
InChI:   InChI=1/C10H13N3/c1-11-7-9-8-5-3-4-6-10(8)13(2)12-9/h3-6,11H,7H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.5036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.235 g/mol  logS: -1.45503  SlogP: 1.9183  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0515127  Sterimol/B1: 2.4515  Sterimol/B2: 3.17255  Sterimol/B3: 5.00282
  Sterimol/B4: 5.11854  Sterimol/L: 11.4281 
 
 Surface and Volume Properties
  Accessible surface: 394.259  Positive charged surface: 295.363  Negative charged surface: 94.2759  Volume: 185.25
  Hydrophobic surface: 348.217  Hydrophilic surface: 46.042
 
 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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Parent related molecule:


MMs02175378
MAYBRIDGE-ZINC05177586