MMsINC Database Search


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MMsINC code: MMs02342826

Type: Neutral
Formula: C₁₅H₁₂N₂O

SMILES:

[O-][n+]1c2c(cc(-c3ccccc3)c1N)cccc2

InChI:

InChI=1/C15H12N2O/c16-15-13(11-6-2-1-3-7-11)10-12-8-4-5-9-14(12)17(15)18/h1-10H,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9182 kcal/mol

Physical Properties
Molecular Weight: 236.274 g/mol	logS: -4.76523	SlogP: 2.7224	Reactive groups: 0

Topological Properties
Globularity: 0.0396234	Sterimol/B1: 2.8509	Sterimol/B2: 2.91855	Sterimol/B3: 3.59696
Sterimol/B4: 5.35647	Sterimol/L: 14.2544

Surface and Volume Properties
Accessible surface: 443.829	Positive charged surface: 231.729	Negative charged surface: 203.056	Volume: 230.625
Hydrophobic surface: 373.293	Hydrophilic surface: 70.536

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.