MMsINC Database Search


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MMsINC code: MMs03264740

Type: Neutral
Formula: C₁₃H₉NO

SMILES:

O=C1C=C2Nc3c(C=C2C=C1)cccc3

InChI:

InChI=1/C13H9NO/c15-11-6-5-10-7-9-3-1-2-4-12(9)14-13(10)8-11/h1-8,14H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0792 kcal/mol

Physical Properties
Molecular Weight: 195.221 g/mol	logS: -3.37653	SlogP: 2.5183	Reactive groups: 1

Topological Properties
Globularity: 7.9606e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.0988	Sterimol/B3: 3.31269
Sterimol/B4: 4.66271	Sterimol/L: 12.4358

Surface and Volume Properties
Accessible surface: 385.324	Positive charged surface: 196.339	Negative charged surface: 183.45	Volume: 190
Hydrophobic surface: 322.443	Hydrophilic surface: 62.881

Pharmacophoric Properties
Hydrogen bond donors: 1	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.