MMsINC Database Search


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MMsINC code: MMs02306386

Type: Neutral
Formula: C₁₀H₁₄N₂O

SMILES:

O(\N=C\c1nc(ccc1)C)CCC

InChI:

InChI=1/C10H14N2O/c1-3-7-13-11-8-10-6-4-5-9(2)12-10/h4-6,8H,3,7H2,1-2H3/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.0156 kcal/mol

Physical Properties
Molecular Weight: 178.235 g/mol	logS: -1.35569	SlogP: 2.15052	Reactive groups: 0

Topological Properties
Globularity: 0.0165349	Sterimol/B1: 2.37518	Sterimol/B2: 2.51244	Sterimol/B3: 3.60592
Sterimol/B4: 5.09936	Sterimol/L: 14.6753

Surface and Volume Properties
Accessible surface: 439.916	Positive charged surface: 309.999	Negative charged surface: 129.917	Volume: 190.75
Hydrophobic surface: 363.987	Hydrophilic surface: 75.929

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.