MMsINC Database Search


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MMsINC code: MMs00004989

Type: Neutral
Formula: C₁₀H₉NO

SMILES:

Oc1c2c(ccc1)c(N)ccc2

InChI:

InChI=1/C10H9NO/c11-9-5-1-4-8-7(9)3-2-6-10(8)12/h1-6,12H,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9097 kcal/mol

Physical Properties
Molecular Weight: 159.188 g/mol	logS: -2.62169	SlogP: 2.1276	Reactive groups: 0

Topological Properties
Globularity: 0.00658794	Sterimol/B1: 2.15198	Sterimol/B2: 2.16664	Sterimol/B3: 2.45454
Sterimol/B4: 6.28454	Sterimol/L: 9.88088

Surface and Volume Properties
Accessible surface: 339.948	Positive charged surface: 193.8	Negative charged surface: 135.076	Volume: 157.25
Hydrophobic surface: 242.531	Hydrophilic surface: 97.417

Pharmacophoric Properties
Hydrogen bond donors: 2	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.