MMsINC Database Search


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MMsINC code: MMs00006337

Type: Neutral
Formula: C₁₀H₉NO

SMILES:

O=Cc1c2c([nH]c1C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.5268 kcal/mol

Physical Properties
Molecular Weight: 159.188 g/mol	logS: -1.99428	SlogP: 2.28882	Reactive groups: 1

Topological Properties
Globularity: 0.0130774	Sterimol/B1: 2.09954	Sterimol/B2: 2.51197	Sterimol/B3: 3.24815
Sterimol/B4: 5.14452	Sterimol/L: 10.542

Surface and Volume Properties
Accessible surface: 347.983	Positive charged surface: 198.204	Negative charged surface: 143.965	Volume: 158.375
Hydrophobic surface: 265.151	Hydrophilic surface: 82.832

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.