MMsINC Database Search


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MMsINC code: MMs02662838

Type: Neutral
Formula: C₁₀H₁₄N₂O

SMILES:

O=C(Nc1ncc(cc1)C)CCC

InChI:

InChI=1/C10H14N2O/c1-3-4-10(13)12-9-6-5-8(2)7-11-9/h5-7H,3-4H2,1-2H3,(H,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.9316 kcal/mol

Physical Properties
Molecular Weight: 178.235 g/mol	logS: -1.52491	SlogP: 2.12862	Reactive groups: 0

Topological Properties
Globularity: 0.0180621	Sterimol/B1: 2.46165	Sterimol/B2: 2.49771	Sterimol/B3: 3.40407
Sterimol/B4: 4.34917	Sterimol/L: 14.4182

Surface and Volume Properties
Accessible surface: 405.575	Positive charged surface: 290.284	Negative charged surface: 115.291	Volume: 187.125
Hydrophobic surface: 325.762	Hydrophilic surface: 79.813

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.