MMsINC Database Search


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MMsINC code: MMs02323169

Type: Neutral
Formula: C₁₀H₁₃NO

SMILES:

O=C(C(C)C)c1nc(ccc1)C

InChI:

InChI=1/C10H13NO/c1-7(2)10(12)9-6-4-5-8(3)11-9/h4-7H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.9845 kcal/mol

Physical Properties
Molecular Weight: 163.22 g/mol	logS: -1.30886	SlogP: 2.22872	Reactive groups: 0

Topological Properties
Globularity: 0.0998457	Sterimol/B1: 2.10354	Sterimol/B2: 3.10215	Sterimol/B3: 3.53181
Sterimol/B4: 6.32388	Sterimol/L: 10.9989

Surface and Volume Properties
Accessible surface: 383.464	Positive charged surface: 240.322	Negative charged surface: 143.141	Volume: 176.5
Hydrophobic surface: 309.026	Hydrophilic surface: 74.438

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.