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PUBCHEM-ZINC05163088

 MMsINC code: MMs03218644
Type: Neutral
Formula: C17H20N10
SMILES:   n1c2nc3n(CCCCN4C5=NC=N\C(=N/CCC2)\C5N=C4)cnc3c1N
InChI:   InChI=1/C17H20N10/c18-14-12-17-25-11(24-14)4-3-5-19-15-13-16(21-8-20-15)26(10-23-13)6-1-2-7-27(17)9-22-12/h8-10,13H,1-7H2,(H2,18,24,25)/b19-15-/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.417 g/mol  logS: -3.71692  SlogP: 0.95267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145903  Sterimol/B1: 2.56393  Sterimol/B2: 3.13153  Sterimol/B3: 4.91634
  Sterimol/B4: 8.88316  Sterimol/L: 13.3688 
 
 Surface and Volume Properties
  Accessible surface: 549.776  Positive charged surface: 453.693  Negative charged surface: 96.0832  Volume: 336.125
  Hydrophobic surface: 323.051  Hydrophilic surface: 226.725
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.