MMsINC Database Search


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MMsINC code: MMs00042775

Type: Neutral
Formula: C₁₀H₉NO

SMILES:

o1cncc1-c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.5382 kcal/mol

Physical Properties
Molecular Weight: 159.188 g/mol	logS: -3.06851	SlogP: 2.65002	Reactive groups: 0

Topological Properties
Globularity: 0.00943967	Sterimol/B1: 2.10239	Sterimol/B2: 2.51222	Sterimol/B3: 3.60606
Sterimol/B4: 3.65858	Sterimol/L: 12.1682

Surface and Volume Properties
Accessible surface: 355.442	Positive charged surface: 232.731	Negative charged surface: 122.711	Volume: 160.125
Hydrophobic surface: 288.09	Hydrophilic surface: 67.352

Pharmacophoric Properties
Hydrogen bond donors: 0	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.