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NCID-ZINC05015052

 MMsINC code: MMs02428593
Type: Ionized
Formula: C15H20ClN6O4-
SMILES:   Clc1nc2c(nc(nc2N2CCCCC2)N)n1C1OC(CO)C(O)C1[O-]
InChI:   InChI=1/C15H20ClN6O4/c16-14-18-8-11(21-4-2-1-3-5-21)19-15(17)20-12(8)22(14)13-10(25)9(24)7(6-23)26-13/h7,9-10,13,23-24H,1-6H2,(H2,17,19,20)/q-1/t7-,9+,10+,13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.816 g/mol  logS: -3.65353  SlogP: 0.1974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0739825  Sterimol/B1: 3.03137  Sterimol/B2: 3.81304  Sterimol/B3: 4.87288
  Sterimol/B4: 7.69635  Sterimol/L: 15.8144 
 
 Surface and Volume Properties
  Accessible surface: 586.023  Positive charged surface: 418.738  Negative charged surface: 167.285  Volume: 324.75
  Hydrophobic surface: 347.122  Hydrophilic surface: 238.901
 
 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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Parent related molecule:


MMs02428592
NCID-ZINC05015052