MMsINC Database Search


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MMsINC code: MMs03077119

Type: Neutral
Formula: C₁₉H₁₈N₆

SMILES:

n1c(N)c2c(nc1N)ncc(CNc1c3c(ccc1)cccc3)c2C

InChI:

InChI=1/C19H18N6/c1-11-13(10-23-18-16(11)17(20)24-19(21)25-18)9-22-15-8-4-6-12-5-2-3-7-14(12)15/h2-8,10,22H,9H2,1H3,(H4,20,21,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1724 kcal/mol

Physical Properties
Molecular Weight: 330.395 g/mol	logS: -6.38426	SlogP: 3.52932	Reactive groups: 0

Topological Properties
Globularity: 0.0977743	Sterimol/B1: 2.49026	Sterimol/B2: 4.22883	Sterimol/B3: 5.59232
Sterimol/B4: 5.87132	Sterimol/L: 17.1196

Surface and Volume Properties
Accessible surface: 567.766	Positive charged surface: 358.419	Negative charged surface: 193.806	Volume: 314.875
Hydrophobic surface: 364.678	Hydrophilic surface: 203.088

Pharmacophoric Properties
Hydrogen bond donors: 3	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.