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PUBCHEM-ZINC05501649

 MMsINC code: MMs03289018
Type: Ionized
Formula: C7H10ClN4O5-
SMILES:   ClCCN(N=O)C(=O)NC(CC(=O)N)C(=O)[O-]
InChI:   InChI=1/C7H11ClN4O5/c8-1-2-12(11-17)7(16)10-4(6(14)15)3-5(9)13/h4H,1-3H2,(H2,9,13)(H,10,16)(H,14,15)/p-1/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=17.7558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.633 g/mol  logS: -1.21973  SlogP: -2.0879  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.128405  Sterimol/B1: 2.357  Sterimol/B2: 3.80007  Sterimol/B3: 4.46716
  Sterimol/B4: 5.42615  Sterimol/L: 12.1337 
 
 Surface and Volume Properties
  Accessible surface: 436.588  Positive charged surface: 187.143  Negative charged surface: 249.445  Volume: 207.25
  Hydrophobic surface: 169.861  Hydrophilic surface: 266.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs03289017
PUBCHEM-ZINC05501649