MMsINC Database Search


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MMsINC code: MMs00929954

Type: Neutral
Formula: C₁₄H₁₁NO₂

SMILES:

O=C1N(CC)C(=O)c2c3c1cccc3ccc2

InChI:

InChI=1/C14H11NO2/c1-2-15-13(16)10-7-3-5-9-6-4-8-11(12(9)10)14(15)17/h3-8H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.5788 kcal/mol

Physical Properties
Molecular Weight: 225.247 g/mol	logS: -4.13982	SlogP: 2.4557	Reactive groups: 0

Topological Properties
Globularity: 0.0422139	Sterimol/B1: 2.03658	Sterimol/B2: 3.41356	Sterimol/B3: 4.83905
Sterimol/B4: 4.83949	Sterimol/L: 12.1397

Surface and Volume Properties
Accessible surface: 408.92	Positive charged surface: 227.357	Negative charged surface: 171.205	Volume: 214.75
Hydrophobic surface: 326.161	Hydrophilic surface: 82.759

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.