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ASINEX-ZINC00662329

 MMsINC code: MMs00146631
Type: Neutral
Formula: C17H16BrN3O2
SMILES:   Brc1ccc(cc1)C(=O)N1N=C(CC1(O)c1cccnc1)CC
InChI:   InChI=1/C17H16BrN3O2/c1-2-15-10-17(23,13-4-3-9-19-11-13)21(20-15)16(22)12-5-7-14(18)8-6-12/h3-9,11,23H,2,10H2,1H3/t17-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.0742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.238 g/mol  logS: -3.65652  SlogP: 3.6128  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16589  Sterimol/B1: 2.47545  Sterimol/B2: 3.58305  Sterimol/B3: 4.82443
  Sterimol/B4: 8.78134  Sterimol/L: 14.8712 
 
 Surface and Volume Properties
  Accessible surface: 554.041  Positive charged surface: 305.019  Negative charged surface: 249.023  Volume: 313
  Hydrophobic surface: 462.708  Hydrophilic surface: 91.333
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.