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PUBCHEM-ZINC00126265

 MMsINC code: MMs02634326
Type: Tautomer
Formula: C15H14BrN3O2
SMILES:   Brc1cc(C(=O)N\N=C/c2nc(ccc2)C)c(OC)cc1
InChI:   InChI=1/C15H14BrN3O2/c1-10-4-3-5-12(18-10)9-17-19-15(20)13-8-11(16)6-7-14(13)21-2/h3-9H,1-2H3,(H,19,20)/b17-9-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.2 g/mol  logS: -3.88709  SlogP: 2.92502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0363682  Sterimol/B1: 2.16999  Sterimol/B2: 3.74888  Sterimol/B3: 4.49091
  Sterimol/B4: 7.0925  Sterimol/L: 14.8453 
 
 Surface and Volume Properties
  Accessible surface: 520.605  Positive charged surface: 295.655  Negative charged surface: 224.95  Volume: 289.625
  Hydrophobic surface: 427.553  Hydrophilic surface: 93.052
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs02634325
PUBCHEM-ZINC00126265