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ENAMINE-ZINC05264539

MMsINC code: MMs01605112

Type: Tautomer
Formula: C17H13N5
SMILES:   [nH]1ccnc1-c1c(n[nH]c1-c1cccnc1)-c1ccccc1
InChI:   InChI=1/C17H13N5/c1-2-5-12(6-3-1)15-14(17-19-9-10-20-17)16(22-21-15)13-7-4-8-18-11-13/h1-11H,(H,19,20)(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=87.3512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.326 g/mol  logS: -4.64302  SlogP: 3.5288  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0492813  Sterimol/B1: 2.73578  Sterimol/B2: 3.15761  Sterimol/B3: 4.42577
  Sterimol/B4: 5.53429  Sterimol/L: 15.3202 
 
 Surface and Volume Properties
  Accessible surface: 504.079  Positive charged surface: 326.017  Negative charged surface: 178.062  Volume: 273.875
  Hydrophobic surface: 399.775  Hydrophilic surface: 104.304
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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:


MMs01605111
ENAMINE-ZINC05264539