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NCID-ZINC05822365

 MMsINC code: MMs02502301
Type: Neutral
Formula: C19H16N4O5
SMILES:   O1C(CO)C(O)CC1N1c2nc3c(nc2C(=O)NC1=O)c1c(cc3)cccc1
InChI:   InChI=1/C19H16N4O5/c24-8-13-12(25)7-14(28-13)23-17-16(18(26)22-19(23)27)21-15-10-4-2-1-3-9(10)5-6-11(15)20-17/h1-6,12-14,24-25H,7-8H2,(H,22,26,27)/t12-,13+,14-/m1/s1

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Potential Energy
Epot(MMFF94)=96.557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.36 g/mol  logS: -3.44207  SlogP: 0.921  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.056607  Sterimol/B1: 4.25766  Sterimol/B2: 4.27457  Sterimol/B3: 4.48062
  Sterimol/B4: 6.13671  Sterimol/L: 17.4277 
 
 Surface and Volume Properties
  Accessible surface: 591.622  Positive charged surface: 364.413  Negative charged surface: 216.138  Volume: 324.125
  Hydrophobic surface: 340.686  Hydrophilic surface: 250.936
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.