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MMsINC code: MMs01416267

Type: Ionized
Formula: C₁₈H₁₅N₄O₄-

SMILES:

O(C)c1cc(ccc1OC)-c1nn(cc1\C=C(/C#N)\C(=O)[O-])CCC#N

InChI:

InChI=1/C18H16N4O4/c1-25-15-5-4-12(9-16(15)26-2)17-14(8-13(10-20)18(23)24)11-22(21-17)7-3-6-19/h4-5,8-9,11H,3,7H2,1-2H3,(H,23,24)/p-1/b13-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3647 kcal/mol

Physical Properties
Molecular Weight: 351.342 g/mol	logS: -3.59279	SlogP: 1.40427	Reactive groups: 0

Topological Properties
Globularity: 0.0964079	Sterimol/B1: 2.53451	Sterimol/B2: 4.91764	Sterimol/B3: 6.58341
Sterimol/B4: 7.06383	Sterimol/L: 16.0044

Surface and Volume Properties
Accessible surface: 631.322	Positive charged surface: 397.209	Negative charged surface: 234.113	Volume: 326.125
Hydrophobic surface: 360.809	Hydrophilic surface: 270.513

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 2	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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Parent related molecule:

MMs01416266
ENAMINE-ZINC03394972