MMsINC Database Search


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MMsINC code: MMs00334430

Type: Neutral
Formula: C₁₄H₁₆N₂O

SMILES:

OC(CNCc1ccncc1)c1ccccc1

InChI:

InChI=1/C14H16N2O/c17-14(13-4-2-1-3-5-13)11-16-10-12-6-8-15-9-7-12/h1-9,14,16-17H,10-11H2/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9868 kcal/mol

Physical Properties
Molecular Weight: 228.295 g/mol	logS: -1.4326	SlogP: 2.2667	Reactive groups: 0

Topological Properties
Globularity: 0.0409908	Sterimol/B1: 2.66305	Sterimol/B2: 3.60498	Sterimol/B3: 3.68912
Sterimol/B4: 3.88384	Sterimol/L: 15.688

Surface and Volume Properties
Accessible surface: 487.106	Positive charged surface: 327.567	Negative charged surface: 159.539	Volume: 236.875
Hydrophobic surface: 410.701	Hydrophilic surface: 76.405

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00334431
ASINEX-ZINC04413642