MMsINC Database Search


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MMsINC code: MMs02418896

Type: Neutral
Formula: C₁₄H₁₂N₂O₂

SMILES:

OC(=O)\C(=N\Nc1ccccc1)\c1ccccc1

InChI:

InChI=1/C14H12N2O2/c17-14(18)13(11-7-3-1-4-8-11)16-15-12-9-5-2-6-10-12/h1-10,15H,(H,17,18)/b16-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1962 kcal/mol

Physical Properties
Molecular Weight: 240.262 g/mol	logS: -3.30155	SlogP: 2.5874	Reactive groups: 0

Topological Properties
Globularity: 0.0101063	Sterimol/B1: 2.55029	Sterimol/B2: 3.17252	Sterimol/B3: 3.21878
Sterimol/B4: 6.72065	Sterimol/L: 14.4336

Surface and Volume Properties
Accessible surface: 470.299	Positive charged surface: 237.332	Negative charged surface: 232.968	Volume: 232.375
Hydrophobic surface: 367.054	Hydrophilic surface: 103.245

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02418897
NCID-ZINC04962231