MMsINC Database Search


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MMsINC code: MMs00492998

Type: Neutral
Formula: C₁₅H₁₄N₂O₂

SMILES:

Oc1cc(ccc1)\C=N\NC(=O)c1cc(ccc1)C

InChI:

InChI=1/C15H14N2O2/c1-11-4-2-6-13(8-11)15(19)17-16-10-12-5-3-7-14(18)9-12/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)=77.2201 kcal/mol

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

Topological Properties
Globularity: 0.00322773	Sterimol/B1: 2.2462	Sterimol/B2: 2.51902	Sterimol/B3: 3.04387
Sterimol/B4: 5.72731	Sterimol/L: 17.2218

Surface and Volume Properties
Accessible surface: 512.629	Positive charged surface: 292.187	Negative charged surface: 220.442	Volume: 250.5
Hydrophobic surface: 385.562	Hydrophilic surface: 127.067

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.