MMsINC Database Search


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MMsINC code: MMs00491622

Type: Neutral
Formula: C₁₅H₁₂N₂O

SMILES:

O=C/1Nc2c(cccc2)\C\1=N/c1ccccc1C

InChI:

InChI=1/C15H12N2O/c1-10-6-2-4-8-12(10)16-14-11-7-3-5-9-13(11)17-15(14)18/h2-9H,1H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.743 kcal/mol

Physical Properties
Molecular Weight: 236.274 g/mol	logS: -4.11982	SlogP: 3.06792	Reactive groups: 0

Topological Properties
Globularity: 0.134554	Sterimol/B1: 2.43314	Sterimol/B2: 3.4153	Sterimol/B3: 4.68077
Sterimol/B4: 6.34458	Sterimol/L: 11.8933

Surface and Volume Properties
Accessible surface: 442.423	Positive charged surface: 252.461	Negative charged surface: 189.962	Volume: 233.125
Hydrophobic surface: 347.688	Hydrophilic surface: 94.735

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.