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NCID-ZINC04887644

 MMsINC code: MMs02412957
Type: Ionized
Formula: C13H16N3O4-
SMILES:   O1C(CO)C(O)C([O-])C1n1nnc2cc(C)c(cc12)C
InChI:   InChI=1/C13H16N3O4/c1-6-3-8-9(4-7(6)2)16(15-14-8)13-12(19)11(18)10(5-17)20-13/h3-4,10-13,17-18H,5H2,1-2H3/q-1/t10-,11+,12+,13+/m0/s1

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Potential Energy
Epot(MMFF94)=67.8635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.288 g/mol  logS: -1.63462  SlogP: 0.19334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0541063  Sterimol/B1: 3.12939  Sterimol/B2: 3.36792  Sterimol/B3: 3.72537
  Sterimol/B4: 5.00206  Sterimol/L: 14.5976 
 
 Surface and Volume Properties
  Accessible surface: 484.624  Positive charged surface: 279.001  Negative charged surface: 205.623  Volume: 249.625
  Hydrophobic surface: 320.621  Hydrophilic surface: 164.003
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 1  Basic groups: 0
  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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Parent related molecule:


MMs02412956
NCID-ZINC04887644