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PUBCHEM-ZINC05974297

 MMsINC code: MMs03469959
Type: Neutral
Formula: C20H17N9
SMILES:   [nH]1c(ccc1-c1[nH]c2cc(ccc2n1)C(N)=N)-c1[nH]c2cc(ccc2n1)C(N)
=N
InChI:   InChI=1/C20H17N9/c21-17(22)9-1-3-11-15(7-9)28-19(26-11)13-5-6-14(25-13)20-27-12-4-2-10(18(23)24)8-16(12)29-20/h1-8,25H,(H3,21,22)(H3,23,24)(H,26,28)(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.3891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.419 g/mol  logS: -6.88218  SlogP: 2.66944  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.34398e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.0995  Sterimol/B3: 4.77473
  Sterimol/B4: 5.55685  Sterimol/L: 21.8733 
 
 Surface and Volume Properties
  Accessible surface: 649.312  Positive charged surface: 371.458  Negative charged surface: 277.854  Volume: 353.875
  Hydrophobic surface: 338.263  Hydrophilic surface: 311.049
 
 Pharmacophoric Properties
  Hydrogen bond donors: 9  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03469960
PUBCHEM-ZINC05974297