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IBS-ZINC00057276

 MMsINC code: MMs01729105
Type: Ionized
Formula: C16H22N5O4-
SMILES:   O1C(CO)C(O)C([O-])C1n1c2ncnc(NC3CCCCC3)c2nc1
InChI:   InChI=1/C16H22N5O4/c22-6-10-12(23)13(24)16(25-10)21-8-19-11-14(17-7-18-15(11)21)20-9-4-2-1-3-5-9/h7-10,12-13,16,22-23H,1-6H2,(H,17,18,20)/q-1/t10-,12+,13+,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.383 g/mol  logS: -2.58092  SlogP: 0.7161  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0611117  Sterimol/B1: 2.48994  Sterimol/B2: 3.17405  Sterimol/B3: 4.59636
  Sterimol/B4: 6.14839  Sterimol/L: 18.2216 
 
 Surface and Volume Properties
  Accessible surface: 588.352  Positive charged surface: 446.088  Negative charged surface: 142.264  Volume: 314.875
  Hydrophobic surface: 384.773  Hydrophilic surface: 203.579
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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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MMs01729104
IBS-ZINC00057276