MMsINC Database Search


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MMsINC code: MMs02132002

Type: Neutral
Formula: C₁₆H₁₃NO

SMILES:

O=C/1c2c(CC\C\1=C\c1ccncc1)cccc2

InChI:

InChI=1/C16H13NO/c18-16-14(11-12-7-9-17-10-8-12)6-5-13-3-1-2-4-15(13)16/h1-4,7-11H,5-6H2/b14-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4069 kcal/mol

Physical Properties
Molecular Weight: 235.286 g/mol	logS: -3.0942	SlogP: 3.29407	Reactive groups: 1

Topological Properties
Globularity: 0.0709313	Sterimol/B1: 2.70548	Sterimol/B2: 3.23402	Sterimol/B3: 3.61936
Sterimol/B4: 4.92698	Sterimol/L: 14.149

Surface and Volume Properties
Accessible surface: 456.503	Positive charged surface: 286.075	Negative charged surface: 170.428	Volume: 237.5
Hydrophobic surface: 404.372	Hydrophilic surface: 52.131

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.