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NANOSIN-ZINC01507937

 MMsINC code: MMs02195616
Type: Neutral
Formula: C15H11BrN4O3
SMILES:   Brc1cc\2c(NC(=O)/C/2=N/NC(=O)C=2C=CC(=O)N(C=2)C)cc1
InChI:   InChI=1/C15H11BrN4O3/c1-20-7-8(2-5-12(20)21)14(22)19-18-13-10-6-9(16)3-4-11(10)17-15(13)23/h2-7H,1H3,(H,19,22)(H,17,18,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.182 g/mol  logS: -4.51377  SlogP: 1.1336  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00507562  Sterimol/B1: 2.29204  Sterimol/B2: 2.5442  Sterimol/B3: 4.96914
  Sterimol/B4: 6.46113  Sterimol/L: 15.6486 
 
 Surface and Volume Properties
  Accessible surface: 540.02  Positive charged surface: 254.023  Negative charged surface: 285.997  Volume: 289.625
  Hydrophobic surface: 345.209  Hydrophilic surface: 194.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.