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NCID-ZINC01610836

 MMsINC code: MMs02261655
Type: Neutral
Formula: C12H10N4
SMILES:   n1c2c(ccc1N)ccc1c2nc(N)cc1
InChI:   InChI=1/C12H10N4/c13-9-5-3-7-1-2-8-4-6-10(14)16-12(8)11(7)15-9/h1-6H,(H2,13,15)(H2,14,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.24 g/mol  logS: -2.62624  SlogP: 1.9474  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.19354e-07  Sterimol/B1: 2.09798  Sterimol/B2: 2.09801  Sterimol/B3: 2.42689
  Sterimol/B4: 6.93973  Sterimol/L: 12.074 
 
 Surface and Volume Properties
  Accessible surface: 406.619  Positive charged surface: 250.823  Negative charged surface: 144.725  Volume: 198.375
  Hydrophobic surface: 223.516  Hydrophilic surface: 183.103
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules


MMs02261656
NCID-ZINC01610836