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NCID-ZINC05501645

 MMsINC code: MMs02468838
Type: Neutral
Formula: C7H11ClN4O5
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)/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=30.2212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.641 g/mol  logS: -0.95928  SlogP: -0.7532  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.156512  Sterimol/B1: 2.84267  Sterimol/B2: 4.38953  Sterimol/B3: 4.50805
  Sterimol/B4: 4.89938  Sterimol/L: 10.2337 
 
 Surface and Volume Properties
  Accessible surface: 441.046  Positive charged surface: 215.191  Negative charged surface: 225.855  Volume: 207
  Hydrophobic surface: 165.098  Hydrophilic surface: 275.948
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02468839
NCID-ZINC05501645