MMsINC Database Search


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MMsINC code: MMs00236698

Type: Neutral
Formula: C₁₄H₁₄N₂O₂

SMILES:

OC(=O)c1cccnc1Nc1ccccc1CC

InChI:

InChI=1/C14H14N2O2/c1-2-10-6-3-4-8-12(10)16-13-11(14(17)18)7-5-9-15-13/h3-9H,2H2,1H3,(H,15,16)(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5556 kcal/mol

Physical Properties
Molecular Weight: 242.278 g/mol	logS: -2.70341	SlogP: 3.08577	Reactive groups: 0

Topological Properties
Globularity: 0.0567234	Sterimol/B1: 2.50109	Sterimol/B2: 2.56916	Sterimol/B3: 3.38463
Sterimol/B4: 7.47392	Sterimol/L: 11.963

Surface and Volume Properties
Accessible surface: 456.084	Positive charged surface: 298.147	Negative charged surface: 157.936	Volume: 237.75
Hydrophobic surface: 346.189	Hydrophilic surface: 109.895

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

search links for this molecule:

Ions/Tautomers related molecules

MMs00236699
ASINEX-ZINC01329535