MMsINC Database Search


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MMsINC code: MMs00486291

Type: Neutral
Formula: C₁₈H₁₁N₃O

SMILES:

o1cccc1-c1n2c3c(c4c(cccc4)c2nn1)cccc3

InChI:

InChI=1/C18H11N3O/c1-2-8-14-12(6-1)13-7-3-4-9-15(13)21-17(14)19-20-18(21)16-10-5-11-22-16/h1-11H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4209 kcal/mol

Physical Properties
Molecular Weight: 285.306 g/mol	logS: -7.57924	SlogP: 4.2957	Reactive groups: 0

Topological Properties
Globularity: 0.0194141	Sterimol/B1: 2.84316	Sterimol/B2: 2.90755	Sterimol/B3: 4.5338
Sterimol/B4: 6.04863	Sterimol/L: 14.636

Surface and Volume Properties
Accessible surface: 478.763	Positive charged surface: 212.677	Negative charged surface: 249.886	Volume: 263.875
Hydrophobic surface: 431.692	Hydrophilic surface: 47.071

Pharmacophoric Properties
Hydrogen bond donors: 0	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.