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NCID-ZINC01676162

 MMsINC code: MMs02311393
Type: Ionized
Formula: C10H16N3O5+
SMILES:   O=C1NC(=O)NC=C1C(=O)C[NH+](CCO)CCO
InChI:   InChI=1/C10H15N3O5/c14-3-1-13(2-4-15)6-8(16)7-5-11-10(18)12-9(7)17/h5,14-15H,1-4,6H2,(H2,11,12,17,18)/p+1

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Potential Energy
Epot(MMFF94)=5.49559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.254 g/mol  logS: -0.22241  SlogP: -3.8517  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.144217  Sterimol/B1: 2.48944  Sterimol/B2: 3.35971  Sterimol/B3: 4.90825
  Sterimol/B4: 4.95627  Sterimol/L: 13.9462 
 
 Surface and Volume Properties
  Accessible surface: 456.327  Positive charged surface: 338.854  Negative charged surface: 117.473  Volume: 228.875
  Hydrophobic surface: 189.837  Hydrophilic surface: 266.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02311392
NCID-ZINC01676162