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PUBCHEM-ZINC06524735

 MMsINC code: MMs03782789
Type: Ionized
Formula: C13H20N3O5+
SMILES:   O1C(N2C=CC(=O)NC2=O)C([NH+]2CCOCC2)CC1CO
InChI:   InChI=1/C13H19N3O5/c17-8-9-7-10(15-3-5-20-6-4-15)12(21-9)16-2-1-11(18)14-13(16)19/h1-2,9-10,12,17H,3-8H2,(H,14,18,19)/p+1/t9-,10+,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.9882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.319 g/mol  logS: -0.64348  SlogP: -2.5571  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190031  Sterimol/B1: 2.35151  Sterimol/B2: 2.72422  Sterimol/B3: 4.30202
  Sterimol/B4: 8.44803  Sterimol/L: 13.2745 
 
 Surface and Volume Properties
  Accessible surface: 502.903  Positive charged surface: 368.059  Negative charged surface: 134.844  Volume: 269.75
  Hydrophobic surface: 310.974  Hydrophilic surface: 191.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03782788
PUBCHEM-ZINC06524735