MMsINC Database Search


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MMsINC code: MMs03110106

Type: Neutral
Formula: C₁₉H₁₆N₆

SMILES:

n1c(nc2c(cccc2)c1NCc1ncc(nc1)C)-c1cccnc1

InChI:

InChI=1/C19H16N6/c1-13-9-22-15(11-21-13)12-23-19-16-6-2-3-7-17(16)24-18(25-19)14-5-4-8-20-10-14/h2-11H,12H2,1H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5339 kcal/mol

Physical Properties
Molecular Weight: 328.379 g/mol	logS: -3.38759	SlogP: 3.66872	Reactive groups: 0

Topological Properties
Globularity: 0.025946	Sterimol/B1: 3.53909	Sterimol/B2: 3.61603	Sterimol/B3: 5.21211
Sterimol/B4: 7.72725	Sterimol/L: 17.3369

Surface and Volume Properties
Accessible surface: 592.878	Positive charged surface: 407.112	Negative charged surface: 175.653	Volume: 317.125
Hydrophobic surface: 506.925	Hydrophilic surface: 85.953

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.