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NCID-ZINC05706829

 MMsINC code: MMs02487620
Type: Neutral
Formula: C12H16BrN3O5
SMILES:   BrCC(=O)NCC1OC(N2C=C(C)C(=O)NC2=O)CC1O
InChI:   InChI=1/C12H16BrN3O5/c1-6-5-16(12(20)15-11(6)19)10-2-7(17)8(21-10)4-14-9(18)3-13/h5,7-8,10,17H,2-4H2,1H3,(H,14,18)(H,15,19,20)/t7-,8-,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.22 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.18 g/mol  logS: -1.76155  SlogP: -0.571  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0841024  Sterimol/B1: 2.26801  Sterimol/B2: 2.70389  Sterimol/B3: 4.23827
  Sterimol/B4: 8.67298  Sterimol/L: 15.2187 
 
 Surface and Volume Properties
  Accessible surface: 534.26  Positive charged surface: 301.276  Negative charged surface: 232.984  Volume: 275.875
  Hydrophobic surface: 235.878  Hydrophilic surface: 298.382
 
 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.