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CHEMBLOCK-ZINC04114673

 MMsINC code: MMs00542423
Type: Neutral
Formula: C16H15BrN4O3
SMILES:   Brc1nc2N(C)C(=O)N(C)C(=O)c2n1CC(=O)c1ccc(cc1)C
InChI:   InChI=1/C16H15BrN4O3/c1-9-4-6-10(7-5-9)11(22)8-21-12-13(18-15(21)17)19(2)16(24)20(3)14(12)23/h4-7H,8H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.3732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.225 g/mol  logS: -4.95363  SlogP: 2.74512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0598647  Sterimol/B1: 3.53108  Sterimol/B2: 3.83712  Sterimol/B3: 4.43068
  Sterimol/B4: 6.86851  Sterimol/L: 16.7682 
 
 Surface and Volume Properties
  Accessible surface: 580.425  Positive charged surface: 330.729  Negative charged surface: 249.697  Volume: 314.375
  Hydrophobic surface: 470.346  Hydrophilic surface: 110.079
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.