MMsINC Database Search


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MMsINC code: MMs00139350

Type: Neutral
Formula: C₁₅H₁₁N₃O

SMILES:

O=C(Nc1c2c(nccc2)ccc1)c1cccnc1

InChI:

InChI=1/C15H11N3O/c19-15(11-4-2-8-16-10-11)18-14-7-1-6-13-12(14)5-3-9-17-13/h1-10H,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6255 kcal/mol

Physical Properties
Molecular Weight: 249.273 g/mol	logS: -2.68527	SlogP: 2.8821	Reactive groups: 0

Topological Properties
Globularity: 0.0169904	Sterimol/B1: 2.36756	Sterimol/B2: 2.55366	Sterimol/B3: 2.8435
Sterimol/B4: 7.46022	Sterimol/L: 14.2594

Surface and Volume Properties
Accessible surface: 463.737	Positive charged surface: 290.069	Negative charged surface: 168.132	Volume: 237.5
Hydrophobic surface: 391.5	Hydrophilic surface: 72.237

Pharmacophoric Properties
Hydrogen bond donors: 1	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.