MMsINC Database Search


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MMsINC code: MMs02345488

Type: Neutral
Formula: C₁₂H₁₀N₂O₂

SMILES:

O=C1N(CC(=O)n2c1cc1c2cccc1)C

InChI:

InChI=1/C12H10N2O2/c1-13-7-11(15)14-9-5-3-2-4-8(9)6-10(14)12(13)16/h2-6H,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7062 kcal/mol

Physical Properties
Molecular Weight: 214.224 g/mol	logS: -2.298	SlogP: 1.3671	Reactive groups: 0

Topological Properties
Globularity: 0.0133373	Sterimol/B1: 2.36364	Sterimol/B2: 2.51301	Sterimol/B3: 3.96929
Sterimol/B4: 4.70852	Sterimol/L: 12.8748

Surface and Volume Properties
Accessible surface: 402.401	Positive charged surface: 239.925	Negative charged surface: 156.474	Volume: 198.375
Hydrophobic surface: 313.686	Hydrophilic surface: 88.715

Pharmacophoric Properties
Hydrogen bond donors: 0	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.