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NCID-ZINC05573655

 MMsINC code: MMs02476794
Type: Ionized
Formula: C11H11N6O4-
SMILES:   O1C(CO)C(O)C([O-])C1n1ncc2-c3n(ncn3)C=Nc12
InChI:   InChI=1/C11H11N6O4/c18-2-6-7(19)8(20)11(21-6)17-10-5(1-14-17)9-12-3-15-16(9)4-13-10/h1,3-4,6-8,11,18-19H,2H2/q-1/t6-,7+,8+,11+/m0/s1

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Potential Energy
Epot(MMFF94)=85.5488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.247 g/mol  logS: -1.39719  SlogP: -1.1917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0968174  Sterimol/B1: 2.40931  Sterimol/B2: 2.75219  Sterimol/B3: 4.6601
  Sterimol/B4: 6.08142  Sterimol/L: 14.9859 
 
 Surface and Volume Properties
  Accessible surface: 470.46  Positive charged surface: 311.865  Negative charged surface: 158.594  Volume: 236.375
  Hydrophobic surface: 228.873  Hydrophilic surface: 241.587
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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:


MMs02476793
NCID-ZINC05573655