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IFLAB-ZINC04159268

 MMsINC code: MMs02022890
Type: Ionized
Formula: C14H18N5O5-
SMILES:   O1C(CO)C(O)C([O-])C1n1c2ncnc(N3CCOCC3)c2nc1
InChI:   InChI=1/C14H18N5O5/c20-5-8-10(21)11(22)14(24-8)19-7-17-9-12(15-6-16-13(9)19)18-1-3-23-4-2-18/h6-8,10-11,14,20-21H,1-5H2/q-1/t8-,10+,11+,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.328 g/mol  logS: -1.53221  SlogP: -1.1919  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0548201  Sterimol/B1: 2.56098  Sterimol/B2: 2.9596  Sterimol/B3: 4.4866
  Sterimol/B4: 7.25458  Sterimol/L: 16.0693 
 
 Surface and Volume Properties
  Accessible surface: 538.085  Positive charged surface: 423.217  Negative charged surface: 114.868  Volume: 289.25
  Hydrophobic surface: 332.849  Hydrophilic surface: 205.236
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 1  Basic groups: 0
  Chiral centers: 4
 
 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:


MMs02022889
IFLAB-ZINC04159268