MMsINC Database Search


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MMsINC code: MMs02375106

Type: Neutral
Formula: C₁₆H₁₃NO₂

SMILES:

O=C1N(c2c(C1)cccc2)C(=O)c1ccccc1C

InChI:

InChI=1/C16H13NO2/c1-11-6-2-4-8-13(11)16(19)17-14-9-5-3-7-12(14)10-15(17)18/h2-9H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3084 kcal/mol

Physical Properties
Molecular Weight: 251.285 g/mol	logS: -4.29398	SlogP: 2.72449	Reactive groups: 0

Topological Properties
Globularity: 0.0775277	Sterimol/B1: 2.29011	Sterimol/B2: 2.55344	Sterimol/B3: 4.04454
Sterimol/B4: 6.48436	Sterimol/L: 14.1894

Surface and Volume Properties
Accessible surface: 455.296	Positive charged surface: 266.399	Negative charged surface: 188.897	Volume: 243.625
Hydrophobic surface: 412.113	Hydrophilic surface: 43.183

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.