MMsINC Database Search


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MMsINC code: MMs02428201

Type: Neutral
Formula: C₁₇H₁₄N₂O₂

SMILES:

O=C/1c2c(nccc2)C(=O)C\C\1=N/CCc1ccccc1

InChI:

InChI=1/C17H14N2O2/c20-15-11-14(17(21)13-7-4-9-19-16(13)15)18-10-8-12-5-2-1-3-6-12/h1-7,9H,8,10-11H2/b18-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4142 kcal/mol

Physical Properties
Molecular Weight: 278.311 g/mol	logS: -3.17573	SlogP: 2.53437	Reactive groups: 0

Topological Properties
Globularity: 0.0353165	Sterimol/B1: 2.91331	Sterimol/B2: 3.477	Sterimol/B3: 3.73511
Sterimol/B4: 5.14281	Sterimol/L: 16.6408

Surface and Volume Properties
Accessible surface: 511.268	Positive charged surface: 293.562	Negative charged surface: 217.706	Volume: 267.625
Hydrophobic surface: 395.917	Hydrophilic surface: 115.351

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.