MMsINC Database Search


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MMsINC code: MMs01231333

Type: Neutral
Formula: C₁₄H₁₄N₂O₂

SMILES:

o1nc(-c2ccccc2)c(C(=O)NC2CC2)c1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8327 kcal/mol

Physical Properties
Molecular Weight: 242.278 g/mol	logS: -3.43831	SlogP: 2.54222	Reactive groups: 0

Topological Properties
Globularity: 0.0624362	Sterimol/B1: 2.55552	Sterimol/B2: 2.79494	Sterimol/B3: 3.66319
Sterimol/B4: 8.62427	Sterimol/L: 12.9567

Surface and Volume Properties
Accessible surface: 468.933	Positive charged surface: 250.503	Negative charged surface: 218.429	Volume: 237.125
Hydrophobic surface: 365.836	Hydrophilic surface: 103.097

Pharmacophoric Properties
Hydrogen bond donors: 1	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.