MMsINC Database Search


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MMsINC code: MMs01227195

Type: Neutral
Formula: C₁₅H₁₁N₃O

SMILES:

O=C(Nc1ncccc1)c1nc2c(cc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8181 kcal/mol

Physical Properties
Molecular Weight: 249.273 g/mol	logS: -3.14945	SlogP: 2.8821	Reactive groups: 0

Topological Properties
Globularity: 0.000347368	Sterimol/B1: 2.1228	Sterimol/B2: 2.20746	Sterimol/B3: 3.60454
Sterimol/B4: 5.10347	Sterimol/L: 16.122

Surface and Volume Properties
Accessible surface: 471.553	Positive charged surface: 272.49	Negative charged surface: 193.528	Volume: 237.375
Hydrophobic surface: 395.529	Hydrophilic surface: 76.024

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.