MMsINC Database Search


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MMsINC code: MMs02335409

Type: Neutral
Formula: C₁₆H₁₂N₂O₂

SMILES:

O=C1C=C(Nc2nccc(c2)C)c2c(cccc2)C1=O

InChI:

InChI=1/C16H12N2O2/c1-10-6-7-17-15(8-10)18-13-9-14(19)16(20)12-5-3-2-4-11(12)13/h2-9H,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0347 kcal/mol

Physical Properties
Molecular Weight: 264.284 g/mol	logS: -3.83275	SlogP: 2.60842	Reactive groups: 1

Topological Properties
Globularity: 0.220963	Sterimol/B1: 2.37873	Sterimol/B2: 3.81026	Sterimol/B3: 5.39888
Sterimol/B4: 6.12187	Sterimol/L: 12.3666

Surface and Volume Properties
Accessible surface: 462.134	Positive charged surface: 266.802	Negative charged surface: 195.332	Volume: 247.25
Hydrophobic surface: 332.83	Hydrophilic surface: 129.304

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.