MMsINC Database Search


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MMsINC code: MMs02451473

Type: Neutral
Formula: C₁₅H₁₀N₂O

SMILES:

O=C1C(=N)c2c(-c3c(cccc3)C1=N)cccc2

InChI:

InChI=1/C15H10N2O/c16-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(17)15(13)18/h1-8,16-17H/b16-13-,17-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.974 kcal/mol

Physical Properties
Molecular Weight: 234.258 g/mol	logS: -5.30279	SlogP: 2.67204	Reactive groups: 0

Topological Properties
Globularity: 0.203529	Sterimol/B1: 1.56943	Sterimol/B2: 2.56806	Sterimol/B3: 6.64919
Sterimol/B4: 6.93021	Sterimol/L: 12.1704

Surface and Volume Properties
Accessible surface: 433.405	Positive charged surface: 218.587	Negative charged surface: 212.601	Volume: 223.25
Hydrophobic surface: 292.59	Hydrophilic surface: 140.815

Pharmacophoric Properties
Hydrogen bond donors: 2	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.