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CHEMBLOCK-ZINC04629481

 MMsINC code: MMs00566999
Type: Neutral
Formula: C14H12BrN3O
SMILES:   Brc1cc(CNc2c3[nH]ncc3ccc2)c(O)cc1
InChI:   InChI=1/C14H12BrN3O/c15-11-4-5-13(19)10(6-11)7-16-12-3-1-2-9-8-17-18-14(9)12/h1-6,8,16,19H,7H2,(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.174 g/mol  logS: -3.9604  SlogP: 3.9095  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106483  Sterimol/B1: 2.51589  Sterimol/B2: 4.08459  Sterimol/B3: 5.06534
  Sterimol/B4: 6.47875  Sterimol/L: 14.4518 
 
 Surface and Volume Properties
  Accessible surface: 508.745  Positive charged surface: 254.979  Negative charged surface: 247.382  Volume: 259.5
  Hydrophobic surface: 397.302  Hydrophilic surface: 111.443
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.