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PUBCHEM-ZINC03849114

 MMsINC code: MMs03077837
Type: Neutral
Formula: C16H19N3O5
SMILES:   O(C)c1cc(OC)cc(OC)c1C1NC(Cc2nc[nH]c12)C(O)=O
InChI:   InChI=1/C16H19N3O5/c1-22-8-4-11(23-2)13(12(5-8)24-3)15-14-9(17-7-18-14)6-10(19-15)16(20)21/h4-5,7,10,15,19H,6H2,1-3H3,(H,17,18)(H,20,21)/t10-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.344 g/mol  logS: -2.13419  SlogP: 1.21927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202025  Sterimol/B1: 3.32639  Sterimol/B2: 4.22655  Sterimol/B3: 4.80815
  Sterimol/B4: 7.19796  Sterimol/L: 12.9837 
 
 Surface and Volume Properties
  Accessible surface: 535.064  Positive charged surface: 425.831  Negative charged surface: 109.233  Volume: 296.125
  Hydrophobic surface: 381.739  Hydrophilic surface: 153.325
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  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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Ions/Tautomers related molecules: no related molecules available.