MMsINC Database Search


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MMsINC code: MMs03004925

Type: Neutral
Formula: C₁₁H₁₀N₂O

SMILES:

O=C(Nc1c2c(ncc1)cccc2)C

InChI:

InChI=1/C11H10N2O/c1-8(14)13-11-6-7-12-10-5-3-2-4-9(10)11/h2-7H,1H3,(H,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5416 kcal/mol

Physical Properties
Molecular Weight: 186.214 g/mol	logS: -2.18287	SlogP: 2.1932	Reactive groups: 0

Topological Properties
Globularity: 0.0152266	Sterimol/B1: 2.45146	Sterimol/B2: 2.54648	Sterimol/B3: 3.57595
Sterimol/B4: 6.06768	Sterimol/L: 12.2935

Surface and Volume Properties
Accessible surface: 385.339	Positive charged surface: 234.287	Negative charged surface: 145.774	Volume: 180.375
Hydrophobic surface: 319.952	Hydrophilic surface: 65.387

Pharmacophoric Properties
Hydrogen bond donors: 1	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.