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NCID-ZINC05208088

 MMsINC code: MMs02448809
Type: Ionized
Formula: C11H14N5O4-
SMILES:   O1C(CO)C(O)C([O-])C1n1ncc2c1nccc2NN
InChI:   InChI=1/C11H14N5O4/c12-15-6-1-2-13-10-5(6)3-14-16(10)11-9(19)8(18)7(4-17)20-11/h1-3,7-9,11,17-18H,4,12H2,(H,13,15)/q-1/t7-,8+,9-,11+/m0/s1

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Potential Energy
Epot(MMFF94)=95.7415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.264 g/mol  logS: -0.87745  SlogP: -1.1379  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0911188  Sterimol/B1: 3.48435  Sterimol/B2: 3.90736  Sterimol/B3: 4.52227
  Sterimol/B4: 5.36994  Sterimol/L: 14.6525 
 
 Surface and Volume Properties
  Accessible surface: 473.885  Positive charged surface: 342.913  Negative charged surface: 125.4  Volume: 236.875
  Hydrophobic surface: 244.349  Hydrophilic surface: 229.536
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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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MMs02448808
NCID-ZINC05208088