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PUBCHEM-ZINC05113021

 MMsINC code: MMs03201419
Type: Neutral
Formula: C12H18ClN7O3
SMILES:   Clc1nc(C(=O)N\C(=N/CCCCCC(O)=O)\N)c(nc1N)N
InChI:   InChI=1/C12H18ClN7O3/c13-8-10(15)19-9(14)7(18-8)11(23)20-12(16)17-5-3-1-2-4-6(21)22/h1-5H2,(H,21,22)(H4,14,15,19)(H3,16,17,20,23)

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Potential Energy
Epot(MMFF94)=54.5987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.775 g/mol  logS: -1.18984  SlogP: -0.0161  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0495995  Sterimol/B1: 2.94417  Sterimol/B2: 4.24066  Sterimol/B3: 5.59438
  Sterimol/B4: 6.06504  Sterimol/L: 16.4744 
 
 Surface and Volume Properties
  Accessible surface: 599.53  Positive charged surface: 400.551  Negative charged surface: 198.979  Volume: 292.875
  Hydrophobic surface: 227.128  Hydrophilic surface: 372.402
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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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Ions/Tautomers related molecules


MMs03201420
PUBCHEM-ZINC05113021