MMsINC Database Search


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MMsINC code: MMs02175696

Type: Neutral
Formula: C₉H₇NO

SMILES:

O=C1Nc2c(cccc2)C1=C

InChI:

InChI=1/C9H7NO/c1-6-7-4-2-3-5-8(7)10-9(6)11/h2-5H,1H2,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.117 kcal/mol

Physical Properties
Molecular Weight: 145.161 g/mol	logS: -2.21519	SlogP: 1.6519	Reactive groups: 0

Topological Properties
Globularity: 2.46534e-06	Sterimol/B1: 2.097	Sterimol/B2: 2.09981	Sterimol/B3: 2.64811
Sterimol/B4: 5.39087	Sterimol/L: 10.1844

Surface and Volume Properties
Accessible surface: 322.998	Positive charged surface: 169.438	Negative charged surface: 153.559	Volume: 143.875
Hydrophobic surface: 204.605	Hydrophilic surface: 118.393

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.