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NCID-ZINC01615672

 MMsINC code: MMs02265285
Type: Neutral
Formula: C13H13N3O4
SMILES:   OC(C(NC(=O)c1nc2c(nc1)cccc2)C(O)=O)C
InChI:   InChI=1/C13H13N3O4/c1-7(17)11(13(19)20)16-12(18)10-6-14-8-4-2-3-5-9(8)15-10/h2-7,11,17H,1H3,(H,16,18)(H,19,20)/t7-,11+/m1/s1

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Potential Energy
Epot(MMFF94)=86.9323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.264 g/mol  logS: -1.10364  SlogP: 0.1936  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0829083  Sterimol/B1: 2.38541  Sterimol/B2: 2.46037  Sterimol/B3: 5.21613
  Sterimol/B4: 6.23014  Sterimol/L: 14.4501 
 
 Surface and Volume Properties
  Accessible surface: 491.699  Positive charged surface: 295.125  Negative charged surface: 196.574  Volume: 242.75
  Hydrophobic surface: 275.906  Hydrophilic surface: 215.793
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02265286
NCID-ZINC01615672