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IBS-ZINC02231010

 MMsINC code: MMs01810340
Type: Neutral
Formula: C21H15BrN2O4
SMILES:   Brc1ccc(cc1)C1=NC=2Oc3c(ccc(OC)c3)C(=O)C=2C(=O)N1CC=C
InChI:   InChI=1/C21H15BrN2O4/c1-3-10-24-19(12-4-6-13(22)7-5-12)23-20-17(21(24)26)18(25)15-9-8-14(27-2)11-16(15)28-20/h3-9,11H,1,10H2,2H3

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Potential Energy
Epot(MMFF94)=96.4474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.265 g/mol  logS: -6.94854  SlogP: 3.7194  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0384166  Sterimol/B1: 3.67075  Sterimol/B2: 3.69443  Sterimol/B3: 4.13286
  Sterimol/B4: 5.91273  Sterimol/L: 19.232 
 
 Surface and Volume Properties
  Accessible surface: 623.502  Positive charged surface: 338.318  Negative charged surface: 285.184  Volume: 361.125
  Hydrophobic surface: 480.665  Hydrophilic surface: 142.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules: no related molecules available.