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IBS-ZINC04395169

 MMsINC code: MMs01885836
Type: Neutral
Formula: C9H12BrN3O3
SMILES:   BrCCNC=C1C(=O)N(C)C(=O)N(C)C1=O
InChI:   InChI=1/C9H12BrN3O3/c1-12-7(14)6(5-11-4-3-10)8(15)13(2)9(12)16/h5,11H,3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.14531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.117 g/mol  logS: -1.45844  SlogP: -0.0948  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0245272  Sterimol/B1: 2.54023  Sterimol/B2: 2.61454  Sterimol/B3: 2.64683
  Sterimol/B4: 6.54728  Sterimol/L: 14.3797 
 
 Surface and Volume Properties
  Accessible surface: 456.008  Positive charged surface: 283.386  Negative charged surface: 172.622  Volume: 224
  Hydrophobic surface: 255.503  Hydrophilic surface: 200.505
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.