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FDA-ZINC03830274

 MMsINC code: MMs01726070
Type: Ionized
Formula: C10H16N3O5+
SMILES:   Oc1c(O)c(O)ccc1CNNC(=O)C([NH3+])CO
InChI:   InChI=1/C10H15N3O5/c11-6(4-14)10(18)13-12-3-5-1-2-7(15)9(17)8(5)16/h1-2,6,12,14-17H,3-4,11H2,(H,13,18)/p+1/t6-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.5917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.254 g/mol  logS: 0.39312  SlogP: -2.2066  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0509606  Sterimol/B1: 2.44004  Sterimol/B2: 3.20946  Sterimol/B3: 3.36731
  Sterimol/B4: 5.52464  Sterimol/L: 14.9412 
 
 Surface and Volume Properties
  Accessible surface: 468.655  Positive charged surface: 332.592  Negative charged surface: 136.063  Volume: 228.125
  Hydrophobic surface: 192.404  Hydrophilic surface: 276.251
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs01726069
FDA-ZINC03830274