MMsINC Database Search


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MMsINC code: MMs00113859

Type: Neutral
Formula: C₁₅H₁₄N₂O₂

SMILES:

Oc1ccc(cc1)\C=N\NC(=O)c1ccccc1C

InChI:

InChI=1/C15H14N2O2/c1-11-4-2-3-5-14(11)15(19)17-16-10-12-6-8-13(18)9-7-12/h2-10,18H,1H3,(H,17,19)/b16-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8094 kcal/mol

Physical Properties
Molecular Weight: 254.289 g/mol	logS: -3.65012	SlogP: 2.46452	Reactive groups: 0

Topological Properties
Globularity: 0.00395041	Sterimol/B1: 2.01223	Sterimol/B2: 2.10279	Sterimol/B3: 2.50124
Sterimol/B4: 6.73801	Sterimol/L: 16.9387

Surface and Volume Properties
Accessible surface: 500.941	Positive charged surface: 295.234	Negative charged surface: 205.707	Volume: 248.125
Hydrophobic surface: 385.156	Hydrophilic surface: 115.785

Pharmacophoric Properties
Hydrogen bond donors: 2	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.