MMsINC Database Search


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MMsINC code: MMs03192812

Type: Neutral
Formula: C₁₁H₁₀N₂O

SMILES:

Oc1nc(nc2c1cccc2)C1CC1

InChI:

InChI=1/C11H10N2O/c14-11-8-3-1-2-4-9(8)12-10(13-11)7-5-6-7/h1-4,7H,5-6H2,(H,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.4815 kcal/mol

Physical Properties
Molecular Weight: 186.214 g/mol	logS: -2.37752	SlogP: 2.2128	Reactive groups: 0

Topological Properties
Globularity: 0.0412535	Sterimol/B1: 2.6538	Sterimol/B2: 3.09013	Sterimol/B3: 4.36741
Sterimol/B4: 4.49902	Sterimol/L: 12.2321

Surface and Volume Properties
Accessible surface: 390.866	Positive charged surface: 232.223	Negative charged surface: 153.108	Volume: 181.5
Hydrophobic surface: 261.491	Hydrophilic surface: 129.375

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.