MMsINC Database Search


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MMsINC code: MMs00528579

Type: Neutral
Formula: C₁₀H₉NO

SMILES:

Oc1cc2c(cc1)c(N)ccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.446 kcal/mol

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

Topological Properties
Globularity: 0.0056931	Sterimol/B1: 2.12174	Sterimol/B2: 2.2448	Sterimol/B3: 2.72501
Sterimol/B4: 5.7597	Sterimol/L: 10.6517

Surface and Volume Properties
Accessible surface: 340.759	Positive charged surface: 194.458	Negative charged surface: 135.229	Volume: 156.375
Hydrophobic surface: 236.439	Hydrophilic surface: 104.32

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.