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CHEMDIV-ZINC01447711

 MMsINC code: MMs00865958
Type: Neutral
Formula: C21H19BrN4O
SMILES:   Brc1ccc(-n2cc(c3c2ncnc3NCC(O)C)-c2ccccc2)cc1
InChI:   InChI=1/C21H19BrN4O/c1-14(27)11-23-20-19-18(15-5-3-2-4-6-15)12-26(21(19)25-13-24-20)17-9-7-16(22)8-10-17/h2-10,12-14,27H,11H2,1H3,(H,23,24,25)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.3979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.314 g/mol  logS: -7.28173  SlogP: 4.6427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0496377  Sterimol/B1: 3.08405  Sterimol/B2: 3.39671  Sterimol/B3: 3.66316
  Sterimol/B4: 8.23593  Sterimol/L: 18.7986 
 
 Surface and Volume Properties
  Accessible surface: 650.194  Positive charged surface: 363.672  Negative charged surface: 281.423  Volume: 369.25
  Hydrophobic surface: 526.422  Hydrophilic surface: 123.772
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.