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IBS-ZINC02261220

 MMsINC code: MMs01817664
Type: Neutral
Formula: C19H17BrN4O
SMILES:   Brc1ccc(cc1)C=1Nc2n(ncn2)C(C=1)c1ccc(OCC)cc1
InChI:   InChI=1/C19H17BrN4O/c1-2-25-16-9-5-14(6-10-16)18-11-17(13-3-7-15(20)8-4-13)23-19-21-12-22-24(18)19/h3-12,18H,2H2,1H3,(H,21,22,23)/t18-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.0607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.276 g/mol  logS: -5.99958  SlogP: 4.5908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132134  Sterimol/B1: 2.55777  Sterimol/B2: 4.08542  Sterimol/B3: 5.29746
  Sterimol/B4: 8.96081  Sterimol/L: 17.1968 
 
 Surface and Volume Properties
  Accessible surface: 618.703  Positive charged surface: 336.497  Negative charged surface: 282.206  Volume: 340
  Hydrophobic surface: 480.925  Hydrophilic surface: 137.778
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.