MMsINC Database Search


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MMsINC code: MMs01741446

Type: Neutral
Formula: C₁₁H₁₀N₂O

SMILES:

Oc1cc2c(cc1\C=N\N)cccc2

InChI:

InChI=1/C11H10N2O/c12-13-7-10-5-8-3-1-2-4-9(8)6-11(10)14/h1-7,14H,12H2/b13-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1392 kcal/mol

Physical Properties
Molecular Weight: 186.214 g/mol	logS: -3.08761	SlogP: 1.838	Reactive groups: 0

Topological Properties
Globularity: 0.00299698	Sterimol/B1: 2.10489	Sterimol/B2: 2.22629	Sterimol/B3: 3.04016
Sterimol/B4: 5.24173	Sterimol/L: 13.2115

Surface and Volume Properties
Accessible surface: 392.406	Positive charged surface: 237.516	Negative charged surface: 143.819	Volume: 180.75
Hydrophobic surface: 255.305	Hydrophilic surface: 137.101

Pharmacophoric Properties
Hydrogen bond donors: 2	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.