MMsINC Database Search


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MMsINC code: MMs02514584

Type: Neutral
Formula: C₁₇H₁₄N₂O₂

SMILES:

OC1(c2c(C=3N(CCN=3)C1=O)cccc2)c1ccccc1

InChI:

InChI=1/C17H14N2O2/c20-16-17(21,12-6-2-1-3-7-12)14-9-5-4-8-13(14)15-18-10-11-19(15)16/h1-9,21H,10-11H2/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.239 kcal/mol

Physical Properties
Molecular Weight: 278.311 g/mol	logS: -3.7437	SlogP: 1.8364	Reactive groups: 0

Topological Properties
Globularity: 0.334773	Sterimol/B1: 3.0149	Sterimol/B2: 4.55327	Sterimol/B3: 5.75332
Sterimol/B4: 6.57226	Sterimol/L: 11.5541

Surface and Volume Properties
Accessible surface: 479.573	Positive charged surface: 287.847	Negative charged surface: 191.725	Volume: 262.25
Hydrophobic surface: 403.42	Hydrophilic surface: 76.153

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.