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IBS-ZINC02431909

 MMsINC code: MMs01862124
Type: Neutral
Formula: C18H15BrN4O
SMILES:   Brc1cc(ccc1)C1n2ncnc2NC(=C1)c1cc(OC)ccc1
InChI:   InChI=1/C18H15BrN4O/c1-24-15-7-3-4-12(9-15)16-10-17(13-5-2-6-14(19)8-13)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)=93.09 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: 0.107519  Sterimol/B1: 4.28356  Sterimol/B2: 4.48777  Sterimol/B3: 5.06618
  Sterimol/B4: 6.10521  Sterimol/L: 15.6013 
 
 Surface and Volume Properties
  Accessible surface: 588.527  Positive charged surface: 324.537  Negative charged surface: 263.989  Volume: 322.125
  Hydrophobic surface: 472.714  Hydrophilic surface: 115.813
 
 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.