MMsINC Database Search


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MMsINC code: MMs00122594

Type: Neutral
Formula: C₁₇H₁₄N₂O₂

SMILES:

O=C\1N(NC(=O)/C/1=C/c1cc(ccc1)C)c1ccccc1

InChI:

InChI=1/C17H14N2O2/c1-12-6-5-7-13(10-12)11-15-16(20)18-19(17(15)21)14-8-3-2-4-9-14/h2-11H,1H3,(H,18,20)/b15-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.66 kcal/mol

Physical Properties
Molecular Weight: 278.311 g/mol	logS: -4.67154	SlogP: 2.45642	Reactive groups: 0

Topological Properties
Globularity: 0.0373062	Sterimol/B1: 2.47345	Sterimol/B2: 4.23149	Sterimol/B3: 4.29808
Sterimol/B4: 6.36438	Sterimol/L: 15.7111

Surface and Volume Properties
Accessible surface: 513.822	Positive charged surface: 285.014	Negative charged surface: 228.807	Volume: 268.375
Hydrophobic surface: 424.986	Hydrophilic surface: 88.836

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.