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PUBCHEM-ZINC04549460

 MMsINC code: MMs03132341
Type: Neutral
Formula: C14H10BrN3
SMILES:   Brc1ccc(cc1)\C=N\c1cc2c([nH]nc2)cc1
InChI:   InChI=1/C14H10BrN3/c15-12-3-1-10(2-4-12)8-16-13-5-6-14-11(7-13)9-17-18-14/h1-9H,(H,17,18)/b16-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.7228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.159 g/mol  logS: -4.68273  SlogP: 4.076  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0230305  Sterimol/B1: 2.097  Sterimol/B2: 2.8057  Sterimol/B3: 3.31845
  Sterimol/B4: 5.20038  Sterimol/L: 16.7929 
 
 Surface and Volume Properties
  Accessible surface: 498.103  Positive charged surface: 244.64  Negative charged surface: 246.694  Volume: 247.875
  Hydrophobic surface: 421.474  Hydrophilic surface: 76.629
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.