MMsINC Database Search


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MMsINC code: MMs00246325

Type: Neutral
Formula: C₁₅H₁₂N₂O₂

SMILES:

O(CC=1NC(=O)c2c(N=1)cccc2)c1ccccc1

InChI:

InChI=1/C15H12N2O2/c18-15-12-8-4-5-9-13(12)16-14(17-15)10-19-11-6-2-1-3-7-11/h1-9H,10H2,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5064 kcal/mol

Physical Properties
Molecular Weight: 252.273 g/mol	logS: -4.03617	SlogP: 2.539	Reactive groups: 0

Topological Properties
Globularity: 0.00347322	Sterimol/B1: 2.37349	Sterimol/B2: 2.3766	Sterimol/B3: 3.99956
Sterimol/B4: 5.1327	Sterimol/L: 15.9488

Surface and Volume Properties
Accessible surface: 484.889	Positive charged surface: 275.688	Negative charged surface: 209.202	Volume: 238.875
Hydrophobic surface: 394.792	Hydrophilic surface: 90.097

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.