MMsINC Database Search


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MMsINC code: MMs00834644

Type: Neutral
Formula: C₁₉H₁₅N₅

SMILES:

n1c2c(nc3c1cccc3)n(-c1ccc(cc1C)C)c(N)c2C#N

InChI:

InChI=1/C19H15N5/c1-11-7-8-16(12(2)9-11)24-18(21)13(10-20)17-19(24)23-15-6-4-3-5-14(15)22-17/h3-9H,21H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.509 kcal/mol

Physical Properties
Molecular Weight: 313.364 g/mol	logS: -5.38773	SlogP: 3.64442	Reactive groups: 0

Topological Properties
Globularity: 0.109767	Sterimol/B1: 3.29115	Sterimol/B2: 3.60031	Sterimol/B3: 4.80452
Sterimol/B4: 8.98112	Sterimol/L: 15.2223

Surface and Volume Properties
Accessible surface: 565.77	Positive charged surface: 324.795	Negative charged surface: 240.974	Volume: 305.25
Hydrophobic surface: 403.497	Hydrophilic surface: 162.273

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.