MMsINC Database Search


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MMsINC code: MMs01567939

Type: Neutral
Formula: C₁₉H₁₃N₃O

SMILES:

O=C(Nc1ccccc1)c1c2nc3c(nc2ccc1)cccc3

InChI:

InChI=1/C19H13N3O/c23-19(20-13-7-2-1-3-8-13)14-9-6-12-17-18(14)22-16-11-5-4-10-15(16)21-17/h1-12H,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.166 kcal/mol

Physical Properties
Molecular Weight: 299.333 g/mol	logS: -4.46955	SlogP: 4.0353	Reactive groups: 0

Topological Properties
Globularity: 0.014147	Sterimol/B1: 2.72645	Sterimol/B2: 2.78932	Sterimol/B3: 3.62681
Sterimol/B4: 7.75857	Sterimol/L: 16.1772

Surface and Volume Properties
Accessible surface: 533.993	Positive charged surface: 297.035	Negative charged surface: 236.958	Volume: 288
Hydrophobic surface: 456.523	Hydrophilic surface: 77.47

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.