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NCID-ZINC05543678

 MMsINC code: MMs02473058
Type: Ionized
Formula: C11H12ClN4O4-
SMILES:   Clc1ncnc2n(cnc12)C1OC(C)C(O)C(O)C1[O-]
InChI:   InChI=1/C11H12ClN4O4/c1-4-6(17)7(18)8(19)11(20-4)16-3-15-5-9(12)13-2-14-10(5)16/h2-4,6-8,11,17-18H,1H3/q-1/t4-,6+,7-,8-,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.5865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.694 g/mol  logS: -2.37482  SlogP: 0.0134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160255  Sterimol/B1: 2.11257  Sterimol/B2: 2.99302  Sterimol/B3: 4.27787
  Sterimol/B4: 6.57321  Sterimol/L: 14.1731 
 
 Surface and Volume Properties
  Accessible surface: 468.161  Positive charged surface: 271.714  Negative charged surface: 196.448  Volume: 241.875
  Hydrophobic surface: 255.223  Hydrophilic surface: 212.938
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 1  Basic groups: 0
  Chiral centers: 5
 
 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:


MMs02473057
NCID-ZINC05543678