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PUBCHEM-ZINC05974222

 MMsINC code: MMs03469873
Type: Neutral
Formula: C21H17N9
SMILES:   [nH]1c2cc(ccc2nc1-c1nc(ccc1)-c1[nH]c2cc(ccc2n1)C(N)=N)C(N)=N
InChI:   InChI=1/C21H17N9/c22-18(23)10-4-6-12-16(8-10)29-20(27-12)14-2-1-3-15(26-14)21-28-13-7-5-11(19(24)25)9-17(13)30-21/h1-9H,(H3,22,23)(H3,24,25)(H,27,29)(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.43 g/mol  logS: -7.18082  SlogP: 2.73634  Reactive groups: 0
 
 Topological Properties
  Globularity: 7.0967e-08  Sterimol/B1: 2.09718  Sterimol/B2: 2.09899  Sterimol/B3: 2.56511
  Sterimol/B4: 10.0041  Sterimol/L: 20.1105 
 
 Surface and Volume Properties
  Accessible surface: 660.319  Positive charged surface: 382.887  Negative charged surface: 277.432  Volume: 364.75
  Hydrophobic surface: 346.664  Hydrophilic surface: 313.655
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 7  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


MMs03469874
PUBCHEM-ZINC05974222