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PUBCHEM-ZINC05286106

 MMsINC code: MMs03233517
Type: Tautomer
Formula: C18H15N5
SMILES:   n1c2n(cc1-c1nc3c(n1C)cccc3)-c1c(N2C)cccc1
InChI:   InChI=1/C18H15N5/c1-21-14-8-4-3-7-12(14)19-17(21)13-11-23-16-10-6-5-9-15(16)22(2)18(23)20-13/h3-11H,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.8271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.353 g/mol  logS: -5.38265  SlogP: 3.8665  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00472532  Sterimol/B1: 2.5128  Sterimol/B2: 2.52059  Sterimol/B3: 2.52915
  Sterimol/B4: 6.7771  Sterimol/L: 17.3096 
 
 Surface and Volume Properties
  Accessible surface: 543.178  Positive charged surface: 354.697  Negative charged surface: 188.481  Volume: 296
  Hydrophobic surface: 482.329  Hydrophilic surface: 60.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs03233516
PUBCHEM-ZINC05286106