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ASINEX-ZINC04943396

 MMsINC code: MMs00407950
Type: Neutral
Formula: C16H16BrN5O3
SMILES:   Brc1ccc(NC(=O)CCn2c3c(nc2)N(C)C(=O)N(C)C3=O)cc1
InChI:   InChI=1/C16H16BrN5O3/c1-20-14-13(15(24)21(2)16(20)25)22(9-18-14)8-7-12(23)19-11-5-3-10(17)4-6-11/h3-6,9H,7-8H2,1-2H3,(H,19,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.2553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.24 g/mol  logS: -3.65707  SlogP: 2.5826  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0465307  Sterimol/B1: 3.2446  Sterimol/B2: 3.56411  Sterimol/B3: 3.67639
  Sterimol/B4: 6.31945  Sterimol/L: 19.3989 
 
 Surface and Volume Properties
  Accessible surface: 612.219  Positive charged surface: 380.845  Negative charged surface: 231.374  Volume: 327.625
  Hydrophobic surface: 481.175  Hydrophilic surface: 131.044
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.