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ASINEX-ZINC00293947

MMsINC code: MMs00111531

Type: Tautomer
Formula: C12H11N3
SMILES:   [nH]1cc(c2c1cccc2)Cn1ccnc1
InChI:   InChI=1/C12H11N3/c1-2-4-12-11(3-1)10(7-14-12)8-15-6-5-13-9-15/h1-7,9,14H,8H2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=32.3467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.241 g/mol  logS: -1.94091  SlogP: 2.6791  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120666  Sterimol/B1: 2.51837  Sterimol/B2: 3.44927  Sterimol/B3: 3.51161
  Sterimol/B4: 6.06106  Sterimol/L: 12.0967 
 
 Surface and Volume Properties
  Accessible surface: 402.472  Positive charged surface: 258.376  Negative charged surface: 139.665  Volume: 200.875
  Hydrophobic surface: 309.02  Hydrophilic surface: 93.452
 
 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:


MMs00111530
ASINEX-ZINC00293947