MMsINC Database Search


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MMsINC code: MMs03210824

Type: Neutral
Formula: C₁₀H₁₃NO

SMILES:

O=C(CCC)c1cc(N)ccc1

InChI:

InChI=1/C10H13NO/c1-2-4-10(12)8-5-3-6-9(11)7-8/h3,5-7H,2,4,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.8955 kcal/mol

Physical Properties
Molecular Weight: 163.22 g/mol	logS: -2.13502	SlogP: 2.2516	Reactive groups: 0

Topological Properties
Globularity: 0.0197084	Sterimol/B1: 2.37536	Sterimol/B2: 2.37667	Sterimol/B3: 3.86697
Sterimol/B4: 4.19237	Sterimol/L: 13.1662

Surface and Volume Properties
Accessible surface: 379.962	Positive charged surface: 249.729	Negative charged surface: 130.232	Volume: 173.875
Hydrophobic surface: 263.417	Hydrophilic surface: 116.545

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