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CHEMDIV-ZINC03866122

 MMsINC code: MMs00916979
Type: Neutral
Formula: C18H12BrN3O
SMILES:   Brc1ccc(-n2cc(c3c2NC=NC3=O)-c2ccccc2)cc1
InChI:   InChI=1/C18H12BrN3O/c19-13-6-8-14(9-7-13)22-10-15(12-4-2-1-3-5-12)16-17(22)20-11-21-18(16)23/h1-11H,(H,20,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.1249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.218 g/mol  logS: -6.07685  SlogP: 4.5008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0672025  Sterimol/B1: 2.99174  Sterimol/B2: 3.10902  Sterimol/B3: 3.30314
  Sterimol/B4: 7.32438  Sterimol/L: 16.6483 
 
 Surface and Volume Properties
  Accessible surface: 552.371  Positive charged surface: 254.283  Negative charged surface: 298.088  Volume: 305.875
  Hydrophobic surface: 441.14  Hydrophilic surface: 111.231
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.