MMsINC Database Search


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MMsINC code: MMs00337923

Type: Neutral
Formula: C₁₉H₁₅N₃O₄

SMILES:

O(CC(O)=O)c1c(cccc1OC)\C=C(/C#N)\c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C19H15N3O4/c1-25-16-8-4-5-12(18(16)26-11-17(23)24)9-13(10-20)19-21-14-6-2-3-7-15(14)22-19/h2-9H,11H2,1H3,(H,21,22)(H,23,24)/b13-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.394 kcal/mol

Physical Properties
Molecular Weight: 349.346 g/mol	logS: -4.36724	SlogP: 3.09908	Reactive groups: 0

Topological Properties
Globularity: 0.0419035	Sterimol/B1: 2.89028	Sterimol/B2: 4.09562	Sterimol/B3: 5.18962
Sterimol/B4: 6.63371	Sterimol/L: 17.7135

Surface and Volume Properties
Accessible surface: 609.915	Positive charged surface: 366.965	Negative charged surface: 242.95	Volume: 319.625
Hydrophobic surface: 408.681	Hydrophilic surface: 201.234

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	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

MMs00337924
ASINEX-ZINC04453823