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CHEMDIV-ZINC02914628

 MMsINC code: MMs00890092
Type: Neutral
Formula: C19H17BrN4O2
SMILES:   Brc1cc(ccc1)C=1Nc2n(ncn2)C(C=1)c1cc(OC)ccc1OC
InChI:   InChI=1/C19H17BrN4O2/c1-25-14-6-7-18(26-2)15(9-14)17-10-16(12-4-3-5-13(20)8-12)23-19-21-11-22-24(17)19/h3-11,17H,1-2H3,(H,21,22,23)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=103.957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.275 g/mol  logS: -5.72275  SlogP: 4.2093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.303091  Sterimol/B1: 2.1636  Sterimol/B2: 2.47887  Sterimol/B3: 7.80228
  Sterimol/B4: 9.19515  Sterimol/L: 14.0514 
 
 Surface and Volume Properties
  Accessible surface: 632.854  Positive charged surface: 382.121  Negative charged surface: 250.733  Volume: 346.5
  Hydrophobic surface: 514.17  Hydrophilic surface: 118.684
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.