MMsINC Database Search


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MMsINC code: MMs00847824

Type: Neutral
Formula: C₁₅H₁₃NO₂

SMILES:

O1C(Cc2nc3c(cc2)cccc3)C(=CC1=O)C

InChI:

InChI=1/C15H13NO2/c1-10-8-15(17)18-14(10)9-12-7-6-11-4-2-3-5-13(11)16-12/h2-8,14H,9H2,1H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1162 kcal/mol

Physical Properties
Molecular Weight: 239.274 g/mol	logS: -3.24115	SlogP: 2.64897	Reactive groups: 0

Topological Properties
Globularity: 0.0906636	Sterimol/B1: 2.47279	Sterimol/B2: 2.82907	Sterimol/B3: 5.41139
Sterimol/B4: 5.55763	Sterimol/L: 14.1233

Surface and Volume Properties
Accessible surface: 467.963	Positive charged surface: 259.096	Negative charged surface: 204.226	Volume: 234
Hydrophobic surface: 381.842	Hydrophilic surface: 86.121

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.