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NCID-ZINC05045478

 MMsINC code: MMs02431081
Type: Neutral
Formula: C11H14N3O5+
SMILES:   O1C(CO)C(O)C(O)C1N1C=Cc2[n+](cc[nH]2)C1=O
InChI:   InChI=1/C11H13N3O5/c15-5-6-8(16)9(17)10(19-6)14-3-1-7-12-2-4-13(7)11(14)18/h1-4,6,8-10,15-17H,5H2/p+1/t6-,8+,9+,10-/m0/s1

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Potential Energy
Epot(MMFF94)=76.7328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.249 g/mol  logS: 0.22736  SlogP: -2.0044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0842127  Sterimol/B1: 2.60071  Sterimol/B2: 3.06112  Sterimol/B3: 3.81802
  Sterimol/B4: 6.10416  Sterimol/L: 12.8427 
 
 Surface and Volume Properties
  Accessible surface: 449.391  Positive charged surface: 361.731  Negative charged surface: 87.6602  Volume: 225.625
  Hydrophobic surface: 208.195  Hydrophilic surface: 241.196
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 2
  Chiral centers: 4
 
 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: no related molecules available.