MMsINC Database Search


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MMsINC code: MMs00615048

Type: Neutral
Formula: C₁₄H₁₄N₂O₂

SMILES:

OC(=O)c1cc(N)c(Nc2ccc(cc2)C)cc1

InChI:

InChI=1/C14H14N2O2/c1-9-2-5-11(6-3-9)16-13-7-4-10(14(17)18)8-12(13)15/h2-8,16H,15H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5921 kcal/mol

Physical Properties
Molecular Weight: 242.278 g/mol	logS: -3.1694	SlogP: 3.01902	Reactive groups: 0

Topological Properties
Globularity: 0.0340318	Sterimol/B1: 2.83971	Sterimol/B2: 2.8732	Sterimol/B3: 3.41917
Sterimol/B4: 5.90155	Sterimol/L: 14.8876

Surface and Volume Properties
Accessible surface: 463.66	Positive charged surface: 280.806	Negative charged surface: 182.853	Volume: 236
Hydrophobic surface: 304.013	Hydrophilic surface: 159.647

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00615049
CHEMBRIDGE-ZINC00437901