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PUBCHEM-ZINC02840702

 MMsINC code: MMs02935114
Type: Neutral
Formula: C20H13BrN4O3
SMILES:   Brc1ccc(cc1)-c1[nH]nc2OC(N)=C(C#N)C(c12)c1cc2OCOc2cc1
InChI:   InChI=1/C20H13BrN4O3/c21-12-4-1-10(2-5-12)18-17-16(11-3-6-14-15(7-11)27-9-26-14)13(8-22)19(23)28-20(17)25-24-18/h1-7,16H,9,23H2,(H,24,25)/t16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.1822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.253 g/mol  logS: -6.47542  SlogP: 3.78608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.262407  Sterimol/B1: 2.99244  Sterimol/B2: 3.20681  Sterimol/B3: 5.76272
  Sterimol/B4: 8.97799  Sterimol/L: 14.8052 
 
 Surface and Volume Properties
  Accessible surface: 599.692  Positive charged surface: 303.38  Negative charged surface: 296.312  Volume: 346
  Hydrophobic surface: 351.62  Hydrophilic surface: 248.072
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.