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ASINEX-ZINC00287078

 MMsINC code: MMs00109188
Type: Tautomer
Formula: C11H13N3
SMILES:   n1c2c(cccc2)c(N)cc1N(C)C
InChI:   InChI=1/C11H13N3/c1-14(2)11-7-9(12)8-5-3-4-6-10(8)13-11/h3-7H,1-2H3,(H2,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.1122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.246 g/mol  logS: -1.93297  SlogP: 1.883  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0161085  Sterimol/B1: 2.33268  Sterimol/B2: 2.41292  Sterimol/B3: 4.12304
  Sterimol/B4: 5.21814  Sterimol/L: 12.2919 
 
 Surface and Volume Properties
  Accessible surface: 395.921  Positive charged surface: 293.959  Negative charged surface: 96.0945  Volume: 192.25
  Hydrophobic surface: 323.804  Hydrophilic surface: 72.117
 
 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:


MMs00109187
ASINEX-ZINC00287078