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NCID-ZINC05462034

 MMsINC code: MMs02464100
Type: Neutral
Formula: C11H14BrN3O5
SMILES:   BrCC(=O)NCC1OC(N2C=CC(=O)NC2=O)CC1O
InChI:   InChI=1/C11H14BrN3O5/c12-4-9(18)13-5-7-6(16)3-10(20-7)15-2-1-8(17)14-11(15)19/h1-2,6-7,10,16H,3-5H2,(H,13,18)(H,14,17,19)/t6-,7+,10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.7646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.153 g/mol  logS: -1.7446  SlogP: -0.9611  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.110725  Sterimol/B1: 2.9235  Sterimol/B2: 2.97175  Sterimol/B3: 4.36269
  Sterimol/B4: 6.65629  Sterimol/L: 15.5948 
 
 Surface and Volume Properties
  Accessible surface: 515.868  Positive charged surface: 285.822  Negative charged surface: 230.047  Volume: 260.25
  Hydrophobic surface: 218.089  Hydrophilic surface: 297.779
 
 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.