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IFLAB-ZINC03880997

 MMsINC code: MMs02006099
Type: Neutral
Formula: C14H13N3O4
SMILES:   Oc1c(O)c(O)ccc1/C(=N/NC(=O)c1ccncc1)/C
InChI:   InChI=1/C14H13N3O4/c1-8(10-2-3-11(18)13(20)12(10)19)16-17-14(21)9-4-6-15-7-5-9/h2-7,18-20H,1H3,(H,17,21)/b16-8-

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Potential Energy
Epot(MMFF94)=107.096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.275 g/mol  logS: -1.50032  SlogP: 1.3524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0906964  Sterimol/B1: 2.31445  Sterimol/B2: 2.9988  Sterimol/B3: 4.3289
  Sterimol/B4: 8.21979  Sterimol/L: 14.161 
 
 Surface and Volume Properties
  Accessible surface: 513.232  Positive charged surface: 335.241  Negative charged surface: 177.991  Volume: 257.875
  Hydrophobic surface: 305.51  Hydrophilic surface: 207.722
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.