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PUBCHEM-ZINC05501649

 MMsINC code: MMs03289017
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-/m1/s1

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Potential Energy
Epot(MMFF94)=30.347 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: 0.235706  Sterimol/B1: 3.26177  Sterimol/B2: 4.46095  Sterimol/B3: 4.60408
  Sterimol/B4: 6.1598  Sterimol/L: 10.6588 
 
 Surface and Volume Properties
  Accessible surface: 444.794  Positive charged surface: 219.829  Negative charged surface: 224.964  Volume: 207
  Hydrophobic surface: 167.393  Hydrophilic surface: 277.401
 
 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


MMs03289018
PUBCHEM-ZINC05501649