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NCID-ZINC01696421

 MMsINC code: MMs02327187
Type: Neutral
Formula: C12H11N3O4
SMILES:   OC(=O)C(NC(=O)c1nc2c(nc1)cccc2)CO
InChI:   InChI=1/C12H11N3O4/c16-6-10(12(18)19)15-11(17)9-5-13-7-3-1-2-4-8(7)14-9/h1-5,10,16H,6H2,(H,15,17)(H,18,19)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=81.7877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.237 g/mol  logS: -0.77643  SlogP: -0.1949  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0467498  Sterimol/B1: 3.46942  Sterimol/B2: 3.4776  Sterimol/B3: 3.75433
  Sterimol/B4: 5.12556  Sterimol/L: 14.5552 
 
 Surface and Volume Properties
  Accessible surface: 471.895  Positive charged surface: 298.654  Negative charged surface: 173.241  Volume: 226.75
  Hydrophobic surface: 261.533  Hydrophilic surface: 210.362
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02327188
NCID-ZINC01696421