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MMsINC code: MMs03200837

Type: Ionized
Formula: C₁₉H₁₅N₄O₃-

SMILES:

O=C1N=C(Nc2c1cc(cc2)CN(CC#C)c1ccc(cc1)C(=O)[O-])N

InChI:

InChI=1/C19H16N4O3/c1-2-9-23(14-6-4-13(5-7-14)18(25)26)11-12-3-8-16-15(10-12)17(24)22-19(20)21-16/h1,3-8,10H,9,11H2,(H,25,26)(H3,20,21,22,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4361 kcal/mol

Physical Properties
Molecular Weight: 347.354 g/mol	logS: -4.98247	SlogP: 0.836708	Reactive groups: 0

Topological Properties
Globularity: 0.0652028	Sterimol/B1: 2.33859	Sterimol/B2: 3.03028	Sterimol/B3: 3.9395
Sterimol/B4: 9.62759	Sterimol/L: 17.7495

Surface and Volume Properties
Accessible surface: 596.798	Positive charged surface: 310.587	Negative charged surface: 286.212	Volume: 324.5
Hydrophobic surface: 319.158	Hydrophilic surface: 277.64

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs03200836
PUBCHEM-ZINC05112370