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PUBCHEM-ZINC00518041

 MMsINC code: MMs02699185
Type: Ionized
Formula: C14H18N5O5-
SMILES:   O1C(CO)C(O)C([O-])C1n1c2ncnc(O)c2nc1N1CCCC1
InChI:   InChI=1/C14H18N5O5/c20-5-7-9(21)10(22)13(24-7)19-11-8(12(23)16-6-15-11)17-14(19)18-3-1-2-4-18/h6-7,9-10,13,20-21H,1-5H2,(H,15,16,23)/q-1/t7-,9+,10-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.0809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.328 g/mol  logS: -2.0329  SlogP: -0.7227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110343  Sterimol/B1: 3.81089  Sterimol/B2: 3.95957  Sterimol/B3: 4.00607
  Sterimol/B4: 8.65774  Sterimol/L: 13.3245 
 
 Surface and Volume Properties
  Accessible surface: 533.608  Positive charged surface: 390.677  Negative charged surface: 142.931  Volume: 289.375
  Hydrophobic surface: 275.092  Hydrophilic surface: 258.516
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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MMs02699184
PUBCHEM-ZINC00518041