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NCID-ZINC05015055

 MMsINC code: MMs02428599
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)=49.5117 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: 0.0441274  Sterimol/B1: 3.18369  Sterimol/B2: 4.32776  Sterimol/B3: 5.60671
  Sterimol/B4: 5.61938  Sterimol/L: 16.0424 
 
 Surface and Volume Properties
  Accessible surface: 580.55  Positive charged surface: 404.103  Negative charged surface: 176.447  Volume: 325.125
  Hydrophobic surface: 357.031  Hydrophilic surface: 223.519
 
 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:


MMs02428598
NCID-ZINC05015055