MMsINC Database Search


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MMsINC code: MMs03217589

Type: Neutral
Formula: C₉H₇NO

SMILES:

O1C2C1c1c(nccc1)C=C2

InChI:

InChI=1/C9H7NO/c1-2-6-7(10-5-1)3-4-8-9(6)11-8/h1-5,8-9H/t8-,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.6358 kcal/mol

Physical Properties
Molecular Weight: 145.161 g/mol	logS: -1.17292	SlogP: 1.6438	Reactive groups: 1

Topological Properties
Globularity: 0.022672	Sterimol/B1: 2.11071	Sterimol/B2: 2.9481	Sterimol/B3: 3.4364
Sterimol/B4: 4.47594	Sterimol/L: 9.78021

Surface and Volume Properties
Accessible surface: 317.241	Positive charged surface: 203.451	Negative charged surface: 113.79	Volume: 141.875
Hydrophobic surface: 271.754	Hydrophilic surface: 45.487

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.