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PUBCHEM-ZINC06020113

 MMsINC code: MMs03495236
Type: Neutral
Formula: C9H15ClN4O5
SMILES:   ClCCN(N=O)C(=O)NC(C(=O)NC(C(O)=O)C)C
InChI:   InChI=1/C9H15ClN4O5/c1-5(7(15)11-6(2)8(16)17)12-9(18)14(13-19)4-3-10/h5-6H,3-4H2,1-2H3,(H,11,15)(H,12,18)(H,16,17)/t5-,6-/m0/s1

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Potential Energy
Epot(MMFF94)=32.0689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.695 g/mol  logS: -1.62579  SlogP: -0.104  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.062663  Sterimol/B1: 2.02738  Sterimol/B2: 3.5572  Sterimol/B3: 4.18104
  Sterimol/B4: 6.16853  Sterimol/L: 16.9384 
 
 Surface and Volume Properties
  Accessible surface: 514.95  Positive charged surface: 266.537  Negative charged surface: 248.413  Volume: 246.5
  Hydrophobic surface: 242.931  Hydrophilic surface: 272.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03495237
PUBCHEM-ZINC06020113