MMsINC Database Search


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MMsINC code: MMs02629969

Type: Neutral
Formula: C₁₄H₁₄N₂O₂

SMILES:

O=C/1N\C(=C\CC)\C(=O)N\C\1=C/c1ccccc1

InChI:

InChI=1/C14H14N2O2/c1-2-6-11-13(17)16-12(14(18)15-11)9-10-7-4-3-5-8-10/h3-9H,2H2,1H3,(H,15,18)(H,16,17)/b11-6+,12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.8167 kcal/mol

Physical Properties
Molecular Weight: 242.278 g/mol	logS: -3.51774	SlogP: 1.5674	Reactive groups: 0

Topological Properties
Globularity: 0.0487863	Sterimol/B1: 2.19009	Sterimol/B2: 3.25943	Sterimol/B3: 4.07255
Sterimol/B4: 5.12775	Sterimol/L: 14.9241

Surface and Volume Properties
Accessible surface: 469.444	Positive charged surface: 292.637	Negative charged surface: 176.807	Volume: 234.625
Hydrophobic surface: 326.82	Hydrophilic surface: 142.624

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.