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IBS-ZINC02105627

 MMsINC code: MMs01786191
Type: Ionized
Formula: C14H20N5O6-
SMILES:   O1C(CO)C(O)C([O-])C1n1c2ncnc(N(CCO)CCO)c2nc1
InChI:   InChI=1/C14H20N5O6/c20-3-1-18(2-4-21)12-9-13(16-6-15-12)19(7-17-9)14-11(24)10(23)8(5-22)25-14/h6-8,10-11,14,20-23H,1-5H2/q-1/t8-,10+,11+,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.6838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.343 g/mol  logS: -0.83565  SlogP: -2.2375  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0823678  Sterimol/B1: 2.55897  Sterimol/B2: 4.37951  Sterimol/B3: 4.8483
  Sterimol/B4: 7.68372  Sterimol/L: 16.0568 
 
 Surface and Volume Properties
  Accessible surface: 560.424  Positive charged surface: 414.763  Negative charged surface: 145.661  Volume: 302.875
  Hydrophobic surface: 322.082  Hydrophilic surface: 238.342
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs01786190
IBS-ZINC02105627