MMsINC Database Search


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MMsINC code: MMs00018841

Type: Neutral
Formula: C₁₀H₉NO

SMILES:

O=C1Nc2c(cccc2)C(=C1)C

InChI:

InChI=1/C10H9NO/c1-7-6-10(12)11-9-5-3-2-4-8(7)9/h2-6H,1H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.9361 kcal/mol

Physical Properties
Molecular Weight: 159.188 g/mol	logS: -2.54559	SlogP: 2.042	Reactive groups: 0

Topological Properties
Globularity: 0.0171537	Sterimol/B1: 2.27181	Sterimol/B2: 2.37323	Sterimol/B3: 2.37687
Sterimol/B4: 6.50402	Sterimol/L: 10.087

Surface and Volume Properties
Accessible surface: 339.054	Positive charged surface: 187.376	Negative charged surface: 151.678	Volume: 158.5
Hydrophobic surface: 266.575	Hydrophilic surface: 72.479

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.