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PUBCHEM-ZINC04879206

 MMsINC code: MMs03181358
Type: Neutral
Formula: C11H12N3O5-
SMILES:   O1C(CO)C(O)C([O-])C1n1c2NC=NC(=O)c2cc1
InChI:   InChI=1/C11H12N3O5/c15-3-6-7(16)8(17)11(19-6)14-2-1-5-9(14)12-4-13-10(5)18/h1-2,4,6-8,11,15-16H,3H2,(H,12,13,18)/q-1/t6-,7+,8-,11-/m0/s1

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Potential Energy
Epot(MMFF94)=45.9615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.233 g/mol  logS: -0.37233  SlogP: -0.7727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0750345  Sterimol/B1: 2.43571  Sterimol/B2: 3.18641  Sterimol/B3: 3.34351
  Sterimol/B4: 6.66435  Sterimol/L: 12.7224 
 
 Surface and Volume Properties
  Accessible surface: 431.244  Positive charged surface: 257.496  Negative charged surface: 173.748  Volume: 222.375
  Hydrophobic surface: 197.19  Hydrophilic surface: 234.054
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Ions/Tautomers related molecules: no related molecules available.