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PUBCHEM-ZINC05117256

 MMsINC code: MMs03204843
Type: Neutral
Formula: C19H20N8
SMILES:   [nH]1c2cc(ccc2nc1CCCc1[nH]c2cc(ccc2n1)C(N)=N)C(N)=N
InChI:   InChI=1/C19H20N8/c20-18(21)10-4-6-12-14(8-10)26-16(24-12)2-1-3-17-25-13-7-5-11(19(22)23)9-15(13)27-17/h4-9H,1-3H2,(H3,20,21)(H3,22,23)(H,24,26)(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.425 g/mol  logS: -4.85985  SlogP: 2.18258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0404107  Sterimol/B1: 2.76262  Sterimol/B2: 2.76588  Sterimol/B3: 5.04015
  Sterimol/B4: 5.91944  Sterimol/L: 21.112 
 
 Surface and Volume Properties
  Accessible surface: 639.079  Positive charged surface: 421.533  Negative charged surface: 217.546  Volume: 340.5
  Hydrophobic surface: 328.658  Hydrophilic surface: 310.421
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  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: 1
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Ions/Tautomers related molecules


MMs03204844
PUBCHEM-ZINC05117256