MMsINC Database Search


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MMsINC code: MMs01732179

Type: Neutral
Formula: C₁₆H₁₄N₂O₂

SMILES:

O=C1N(Cc2cc(nc(c2)C)C)C(=O)c2c1cccc2

InChI:

InChI=1/C16H14N2O2/c1-10-7-12(8-11(2)17-10)9-18-15(19)13-5-3-4-6-14(13)16(18)20/h3-8H,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.9358 kcal/mol

Physical Properties
Molecular Weight: 266.3 g/mol	logS: -3.07127	SlogP: 2.76104	Reactive groups: 0

Topological Properties
Globularity: 0.123087	Sterimol/B1: 2.25651	Sterimol/B2: 2.49591	Sterimol/B3: 4.98535
Sterimol/B4: 7.1368	Sterimol/L: 13.4074

Surface and Volume Properties
Accessible surface: 496.545	Positive charged surface: 299.762	Negative charged surface: 196.783	Volume: 256.25
Hydrophobic surface: 409.701	Hydrophilic surface: 86.844

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.