MMsINC Database Search


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MMsINC code: MMs02250475

Type: Neutral
Formula: C₁₀H₁₃NO

SMILES:

O=C(Cc1nc(ccc1)C)CC

InChI:

InChI=1/C10H13NO/c1-3-10(12)7-9-6-4-5-8(2)11-9/h4-6H,3,7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.6358 kcal/mol

Physical Properties
Molecular Weight: 163.22 g/mol	logS: -1.16856	SlogP: 1.91159	Reactive groups: 1

Topological Properties
Globularity: 0.0694839	Sterimol/B1: 2.53732	Sterimol/B2: 3.34215	Sterimol/B3: 3.91725
Sterimol/B4: 5.24924	Sterimol/L: 12.1448

Surface and Volume Properties
Accessible surface: 392.974	Positive charged surface: 265.245	Negative charged surface: 127.729	Volume: 175.875
Hydrophobic surface: 342.113	Hydrophilic surface: 50.861

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.