MMsINC Database Search


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MMsINC code: MMs02440428

Type: Neutral
Formula: C₁₄H₁₂N₂O₂

SMILES:

Oc1ccccc1\C=N/NC(=O)c1ccccc1

InChI:

InChI=1/C14H12N2O2/c17-13-9-5-4-8-12(13)10-15-16-14(18)11-6-2-1-3-7-11/h1-10,17H,(H,16,18)/b15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.852 kcal/mol

Physical Properties
Molecular Weight: 240.262 g/mol	logS: -3.1762	SlogP: 2.1561	Reactive groups: 0

Topological Properties
Globularity: 0.0414437	Sterimol/B1: 2.77636	Sterimol/B2: 3.22285	Sterimol/B3: 3.46058
Sterimol/B4: 5.83879	Sterimol/L: 13.8292

Surface and Volume Properties
Accessible surface: 446.887	Positive charged surface: 247.99	Negative charged surface: 198.897	Volume: 231.25
Hydrophobic surface: 325.823	Hydrophilic surface: 121.064

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.