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ENAMINE-ZINC00952211

 MMsINC code: MMs01236630
Type: Neutral
Formula: C19H17BrN4O2
SMILES:   Brc1cc(ccc1)C1n2ncnc2NC(=C1)c1cc(OC)c(OC)cc1
InChI:   InChI=1/C19H17BrN4O2/c1-25-17-7-6-12(9-18(17)26-2)15-10-16(13-4-3-5-14(20)8-13)24-19(23-15)21-11-22-24/h3-11,16H,1-2H3,(H,21,22,23)/t16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.658 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: 0.113157  Sterimol/B1: 2.17969  Sterimol/B2: 3.42692  Sterimol/B3: 6.38155
  Sterimol/B4: 8.30907  Sterimol/L: 15.331 
 
 Surface and Volume Properties
  Accessible surface: 629.383  Positive charged surface: 383.653  Negative charged surface: 245.73  Volume: 344.5
  Hydrophobic surface: 506.999  Hydrophilic surface: 122.384
 
 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.