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CHEMDIV-ZINC06720833

 MMsINC code: MMs01000352
Type: Neutral
Formula: C14H13BrN6O3
SMILES:   Brc1ccc(nc1)NC(=O)Cn1c2c(nc1)N(C)C(=O)N(C)C2=O
InChI:   InChI=1/C14H13BrN6O3/c1-19-12-11(13(23)20(2)14(19)24)21(7-17-12)6-10(22)18-9-4-3-8(15)5-16-9/h3-5,7H,6H2,1-2H3,(H,16,18,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.7155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.201 g/mol  logS: -2.82827  SlogP: 1.5875  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118139  Sterimol/B1: 3.21427  Sterimol/B2: 4.33226  Sterimol/B3: 5.19664
  Sterimol/B4: 5.78131  Sterimol/L: 16.4289 
 
 Surface and Volume Properties
  Accessible surface: 574.541  Positive charged surface: 371.103  Negative charged surface: 203.438  Volume: 305
  Hydrophobic surface: 434.138  Hydrophilic surface: 140.403
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.