MMsINC Database Search


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MMsINC code: MMs03255925

Type: Neutral
Formula: C₁₉H₁₃N₃O

SMILES:

O=C(Nc1c2c(nc3c1cccc3)cccc2)c1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.285 kcal/mol

Physical Properties
Molecular Weight: 299.333 g/mol	logS: -4.53195	SlogP: 4.0353	Reactive groups: 0

Topological Properties
Globularity: 0.06678	Sterimol/B1: 2.4963	Sterimol/B2: 3.28766	Sterimol/B3: 3.89551
Sterimol/B4: 9.639	Sterimol/L: 14.42

Surface and Volume Properties
Accessible surface: 523.388	Positive charged surface: 299.245	Negative charged surface: 216.637	Volume: 287.125
Hydrophobic surface: 449.274	Hydrophilic surface: 74.114

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.