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MMsINC code: MMs01823212

Type: Neutral
Formula: C₁₆H₁₇N₃O₄

SMILES:

o1cccc1C(NNC(=O)CNC(=O)c1cc(OC)ccc1)=C

InChI:

InChI=1/C16H17N3O4/c1-11(14-7-4-8-23-14)18-19-15(20)10-17-16(21)12-5-3-6-13(9-12)22-2/h3-9,18H,1,10H2,2H3,(H,17,21)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7984 kcal/mol

Physical Properties
Molecular Weight: 315.329 g/mol	logS: -3.5325	SlogP: 1.3097	Reactive groups: 1

Topological Properties
Globularity: 0.00264236	Sterimol/B1: 2.37503	Sterimol/B2: 2.37522	Sterimol/B3: 4.10759
Sterimol/B4: 4.68303	Sterimol/L: 21.4679

Surface and Volume Properties
Accessible surface: 597.529	Positive charged surface: 347.144	Negative charged surface: 250.384	Volume: 296.125
Hydrophobic surface: 431.932	Hydrophilic surface: 165.597

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.