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CHEMDIV-ZINC00952202

 MMsINC code: MMs00860126
Type: Neutral
Formula: C18H15BrN4O
SMILES:   Brc1cc(ccc1)C1n2ncnc2NC(=C1)c1ccc(OC)cc1
InChI:   InChI=1/C18H15BrN4O/c1-24-15-7-5-12(6-8-15)16-10-17(13-3-2-4-14(19)9-13)23-18(22-16)20-11-21-23/h2-11,17H,1H3,(H,20,21,22)/t17-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.8294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.249 g/mol  logS: -5.67237  SlogP: 4.2007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101093  Sterimol/B1: 3.54767  Sterimol/B2: 3.5605  Sterimol/B3: 5.9555
  Sterimol/B4: 7.01104  Sterimol/L: 15.1563 
 
 Surface and Volume Properties
  Accessible surface: 590.763  Positive charged surface: 325.019  Negative charged surface: 265.743  Volume: 320
  Hydrophobic surface: 475.161  Hydrophilic surface: 115.602
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.