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NCID-ZINC01665651

 MMsINC code: MMs02301786
Type: Neutral
Formula: C17H18Br2N4O2
SMILES:   Brc1cc(ccc1OCCCOc1ccc(cc1Br)C(N)=N)C(N)=N
InChI:   InChI=1/C17H18Br2N4O2/c18-12-8-10(16(20)21)2-4-14(12)24-6-1-7-25-15-5-3-11(17(22)23)9-13(15)19/h2-5,8-9H,1,6-7H2,(H3,20,21)(H3,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.2836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.165 g/mol  logS: -6.56829  SlogP: 3.62764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0036778  Sterimol/B1: 2.37474  Sterimol/B2: 2.37634  Sterimol/B3: 3.14184
  Sterimol/B4: 6.83189  Sterimol/L: 21.4207 
 
 Surface and Volume Properties
  Accessible surface: 664.51  Positive charged surface: 322.948  Negative charged surface: 341.563  Volume: 359.25
  Hydrophobic surface: 437.872  Hydrophilic surface: 226.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02301787
NCID-ZINC01665651