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NCID-ZINC05664200

 MMsINC code: MMs02484957
Type: Neutral
Formula: C13H18BrN3O5
SMILES:   BrCC(=O)NCCC1OC(N2C=C(C)C(=O)NC2=O)CC1O
InChI:   InChI=1/C13H18BrN3O5/c1-7-6-17(13(21)16-12(7)20)11-4-8(18)9(22-11)2-3-15-10(19)5-14/h6,8-9,11,18H,2-5H2,1H3,(H,15,19)(H,16,20,21)/t8-,9+,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.6102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.207 g/mol  logS: -1.96332  SlogP: -0.1809  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0843769  Sterimol/B1: 2.32896  Sterimol/B2: 3.87872  Sterimol/B3: 5.12679
  Sterimol/B4: 7.2818  Sterimol/L: 17.2025 
 
 Surface and Volume Properties
  Accessible surface: 577.877  Positive charged surface: 345.067  Negative charged surface: 232.81  Volume: 295
  Hydrophobic surface: 284.427  Hydrophilic surface: 293.45
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.