MMsINC Database Search


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MMsINC code: MMs00023721

Type: Neutral
Formula: C₁₀H₁₁NO

SMILES:

O=C=Nc1ccccc1C(C)C

InChI:

InChI=1/C10H11NO/c1-8(2)9-5-3-4-6-10(9)11-7-12/h3-6,8H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.2341 kcal/mol

Physical Properties
Molecular Weight: 161.204 g/mol	logS: -2.5061	SlogP: 2.7773	Reactive groups: 1

Topological Properties
Globularity: 0.178071	Sterimol/B1: 2.37297	Sterimol/B2: 4.74737	Sterimol/B3: 4.87622
Sterimol/B4: 4.92268	Sterimol/L: 9.60001

Surface and Volume Properties
Accessible surface: 365.639	Positive charged surface: 219.588	Negative charged surface: 146.051	Volume: 170.375
Hydrophobic surface: 241.881	Hydrophilic surface: 123.758

Pharmacophoric Properties
Hydrogen bond donors: 0	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.