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PHARMEK-ZINC01901766

 MMsINC code: MMs02624227
Type: Neutral
Formula: C17H18BrN7O4
SMILES:   Brc1ccc(cc1)\C=N\N=C\1/Nc2c(ncnc2N)N/1C1OC(CO)C(O)C1O
InChI:   InChI=1/C17H18BrN7O4/c18-9-3-1-8(2-4-9)5-22-24-17-23-11-14(19)20-7-21-15(11)25(17)16-13(28)12(27)10(6-26)29-16/h1-5,7,10,12-13,16,26-28H,6H2,(H,23,24)(H2,19,20,21)/b22-5+/t10-,12-,13-,16-/m0/s1

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Potential Energy
Epot(MMFF94)=117.565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.28 g/mol  logS: -3.50371  SlogP: -0.1177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0206523  Sterimol/B1: 2.81868  Sterimol/B2: 3.40979  Sterimol/B3: 3.43271
  Sterimol/B4: 9.28639  Sterimol/L: 19.7904 
 
 Surface and Volume Properties
  Accessible surface: 679.526  Positive charged surface: 443.464  Negative charged surface: 236.062  Volume: 366.625
  Hydrophobic surface: 369.17  Hydrophilic surface: 310.356
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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: no related molecules available.