MMsINC Database Search


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MMsINC code: MMs01073138

Type: Neutral
Formula: C₁₅H₁₄N₂O₂

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.8046 kcal/mol

Physical Properties
Molecular Weight: 254.289 g/mol	logS: -3.48236	SlogP: 2.5462	Reactive groups: 0

Topological Properties
Globularity: 0.00434906	Sterimol/B1: 2.03788	Sterimol/B2: 2.09616	Sterimol/B3: 2.50205
Sterimol/B4: 6.13338	Sterimol/L: 16.4607

Surface and Volume Properties
Accessible surface: 487.801	Positive charged surface: 266.916	Negative charged surface: 220.885	Volume: 248.75
Hydrophobic surface: 401.688	Hydrophilic surface: 86.113

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.