MMsINC Database Search


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MMsINC code: MMs02409415

Type: Neutral
Formula: C₁₃H₁₁NO

SMILES:

Oc1c2Cc3c(-c2ccc1N)cccc3

InChI:

InChI=1/C13H11NO/c14-12-6-5-10-9-4-2-1-3-8(9)7-11(10)13(12)15/h1-6,15H,7,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7716 kcal/mol

Physical Properties
Molecular Weight: 197.237 g/mol	logS: -3.32762	SlogP: 2.54557	Reactive groups: 0

Topological Properties
Globularity: 0.0103417	Sterimol/B1: 2.26726	Sterimol/B2: 2.4897	Sterimol/B3: 3.58262
Sterimol/B4: 4.45893	Sterimol/L: 12.7755

Surface and Volume Properties
Accessible surface: 396.749	Positive charged surface: 240.732	Negative charged surface: 145.405	Volume: 194.625
Hydrophobic surface: 297.034	Hydrophilic surface: 99.715

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.