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PUBCHEM-ZINC04548686

 MMsINC code: MMs03132226
Type: Tautomer
Formula: C21H22N4O3
SMILES:   O(CC)c1ccc2c(cccc2)c1C(C1C(=NNC1=O)C)c1c([nH]nc1O)C
InChI:   InChI=1/C21H22N4O3/c1-4-28-15-10-9-13-7-5-6-8-14(13)18(15)19(16-11(2)22-24-20(16)26)17-12(3)23-25-21(17)27/h5-10,16,19H,4H2,1-3H3,(H,24,26)(H2,23,25,27)/t16-,19+/m0/s1

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Potential Energy
Epot(MMFF94)=139.193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.432 g/mol  logS: -4.63987  SlogP: 3.22942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.316188  Sterimol/B1: 2.70888  Sterimol/B2: 4.51126  Sterimol/B3: 5.76279
  Sterimol/B4: 8.89429  Sterimol/L: 12.9319 
 
 Surface and Volume Properties
  Accessible surface: 562.053  Positive charged surface: 330.98  Negative charged surface: 222.777  Volume: 350.75
  Hydrophobic surface: 369.854  Hydrophilic surface: 192.199
 
 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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Parent related molecule:


MMs03132225
PUBCHEM-ZINC04548686