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IBS-ZINC00545675

 MMsINC code: MMs01752332
Type: Neutral
Formula: C18H17N3O3
SMILES:   Oc1cc(ccc1O)\C=N\N1C(=Nc2c(cccc2)C1=O)CCC
InChI:   InChI=1/C18H17N3O3/c1-2-5-17-20-14-7-4-3-6-13(14)18(24)21(17)19-11-12-8-9-15(22)16(23)10-12/h3-4,6-11,22-23H,2,5H2,1H3/b19-11+

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Potential Energy
Epot(MMFF94)=93.5742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.352 g/mol  logS: -4.09305  SlogP: 3.4178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0534549  Sterimol/B1: 2.21396  Sterimol/B2: 3.25154  Sterimol/B3: 3.91842
  Sterimol/B4: 10.1019  Sterimol/L: 16.734 
 
 Surface and Volume Properties
  Accessible surface: 594.407  Positive charged surface: 375.175  Negative charged surface: 219.232  Volume: 305.5
  Hydrophobic surface: 423.46  Hydrophilic surface: 170.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.