MMsINC Database Search


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MMsINC code: MMs02284634

Type: Neutral
Formula: C₁₉H₁₄N₂O₂

SMILES:

O=C1N(C(=O)C=C1c1c2c([nH]c1C)cccc2)c1ccccc1

InChI:

InChI=1/C19H14N2O2/c1-12-18(14-9-5-6-10-16(14)20-12)15-11-17(22)21(19(15)23)13-7-3-2-4-8-13/h2-11,20H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7808 kcal/mol

Physical Properties
Molecular Weight: 302.333 g/mol	logS: -4.90373	SlogP: 3.43312	Reactive groups: 1

Topological Properties
Globularity: 0.107009	Sterimol/B1: 2.25582	Sterimol/B2: 3.88428	Sterimol/B3: 4.83736
Sterimol/B4: 8.23238	Sterimol/L: 15.7526

Surface and Volume Properties
Accessible surface: 534.112	Positive charged surface: 281.086	Negative charged surface: 248.059	Volume: 288.875
Hydrophobic surface: 442.126	Hydrophilic surface: 91.986

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.