MMsINC Database Search


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MMsINC code: MMs00006574

Type: Neutral
Formula: C₁₀H₉NO

SMILES:

Oc1c2nc(ccc2ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8421 kcal/mol

Physical Properties
Molecular Weight: 159.188 g/mol	logS: -1.92486	SlogP: 2.24882	Reactive groups: 0

Topological Properties
Globularity: 0.0174435	Sterimol/B1: 2.20528	Sterimol/B2: 2.51491	Sterimol/B3: 3.72901
Sterimol/B4: 5.08031	Sterimol/L: 10.9131

Surface and Volume Properties
Accessible surface: 353.521	Positive charged surface: 209.581	Negative charged surface: 138.348	Volume: 158.625
Hydrophobic surface: 289.55	Hydrophilic surface: 63.971

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.