MMsINC Database Search


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MMsINC code: MMs02215200

Type: Neutral
Formula: C₁₀H₁₂N₂O

SMILES:

O=C(N1CCCC1)c1cccnc1

InChI:

InChI=1/C10H12N2O/c13-10(12-6-1-2-7-12)9-4-3-5-11-8-9/h3-5,8H,1-2,6-7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5734 kcal/mol

Physical Properties
Molecular Weight: 176.219 g/mol	logS: -0.71926	SlogP: 1.3176	Reactive groups: 0

Topological Properties
Globularity: 0.0596842	Sterimol/B1: 2.94658	Sterimol/B2: 3.04597	Sterimol/B3: 3.81866
Sterimol/B4: 3.89909	Sterimol/L: 11.915

Surface and Volume Properties
Accessible surface: 370.94	Positive charged surface: 272.386	Negative charged surface: 98.5542	Volume: 176.875
Hydrophobic surface: 317.785	Hydrophilic surface: 53.155

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.