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CHEMBRIDGE-ZINC02319355

 MMsINC code: MMs00707114
Type: Neutral
Formula: C18H15BrN4O
SMILES:   Brc1ccc(cc1)C=1Nc2n(ncn2)C(C=1)c1ccccc1OC
InChI:   InChI=1/C18H15BrN4O/c1-24-17-5-3-2-4-14(17)16-10-15(12-6-8-13(19)9-7-12)22-18-20-11-21-23(16)18/h2-11,16H,1H3,(H,20,21,22)/t16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.971 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: 0.15562  Sterimol/B1: 2.56135  Sterimol/B2: 3.14364  Sterimol/B3: 6.74207
  Sterimol/B4: 8.14992  Sterimol/L: 15.8829 
 
 Surface and Volume Properties
  Accessible surface: 581.196  Positive charged surface: 319.09  Negative charged surface: 262.106  Volume: 320.875
  Hydrophobic surface: 475.125  Hydrophilic surface: 106.071
 
 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.