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ANALYTICONDISCOVERY-ZINC03842093

 MMsINC code: MMs00028877
Type: Neutral
Formula: C20H19N5O4
SMILES:   O1C2C(OCC2OC(=O)Nc2ccccc2)C(n2nnc(c2)-c2ncccc2)C1
InChI:   InChI=1/C20H19N5O4/c26-20(22-13-6-2-1-3-7-13)29-17-12-28-18-16(11-27-19(17)18)25-10-15(23-24-25)14-8-4-5-9-21-14/h1-10,16-19H,11-12H2,(H,22,26)/t16-,17+,18+,19+/m0/s1

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Potential Energy
Epot(MMFF94)=107.527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.403 g/mol  logS: -2.99724  SlogP: 2.3916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0354208  Sterimol/B1: 2.62444  Sterimol/B2: 4.01791  Sterimol/B3: 4.6228
  Sterimol/B4: 4.78138  Sterimol/L: 22.1939 
 
 Surface and Volume Properties
  Accessible surface: 660.133  Positive charged surface: 423.959  Negative charged surface: 236.174  Volume: 355
  Hydrophobic surface: 514.906  Hydrophilic surface: 145.227
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.