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NCID-ZINC01619721

 MMsINC code: MMs02268114
Type: Neutral
Formula: C17H11BrN4O2
SMILES:   Brc1cc(N2C3=NC(=O)N(C)C(=O)C3=Nc3c2cccc3)ccc1
InChI:   InChI=1/C17H11BrN4O2/c1-21-16(23)14-15(20-17(21)24)22(11-6-4-5-10(18)9-11)13-8-3-2-7-12(13)19-14/h2-9H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.205 g/mol  logS: -5.75317  SlogP: 3.6638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0979834  Sterimol/B1: 3.74373  Sterimol/B2: 4.69293  Sterimol/B3: 4.86591
  Sterimol/B4: 7.34199  Sterimol/L: 12.5796 
 
 Surface and Volume Properties
  Accessible surface: 546.336  Positive charged surface: 274.463  Negative charged surface: 271.873  Volume: 301.875
  Hydrophobic surface: 433.069  Hydrophilic surface: 113.267
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.