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IBS-ZINC00531534

MMsINC code: MMs01747944

Type: Neutral
Formula: C13H10N4
SMILES:   n1cc(ccc1)\C=N\n1c2c(nc1)cccc2
InChI:   InChI=1/C13H10N4/c1-2-6-13-12(5-1)15-10-17(13)16-9-11-4-3-7-14-8-11/h1-10H/b16-9+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=58.547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.251 g/mol  logS: -2.44759  SlogP: 2.3135  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.06972e-07  Sterimol/B1: 2.09878  Sterimol/B2: 2.10091  Sterimol/B3: 3.52318
  Sterimol/B4: 4.88146  Sterimol/L: 14.9611 
 
 Surface and Volume Properties
  Accessible surface: 445.376  Positive charged surface: 281.236  Negative charged surface: 164.14  Volume: 218.875
  Hydrophobic surface: 377.469  Hydrophilic surface: 67.907
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs01747945
IBS-ZINC00531534