MMsINC Database Search


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MMsINC code: MMs03453913

Type: Neutral
Formula: C₁₈H₁₆N₆

SMILES:

n1c(N)c2cc(cnc2nc1N)CNc1cc2c(cc1)cccc2

InChI:

InChI=1/C18H16N6/c19-16-15-7-11(10-22-17(15)24-18(20)23-16)9-21-14-6-5-12-3-1-2-4-13(12)8-14/h1-8,10,21H,9H2,(H4,19,20,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.657 kcal/mol

Physical Properties
Molecular Weight: 316.368 g/mol	logS: -5.91034	SlogP: 3.2209	Reactive groups: 0

Topological Properties
Globularity: 0.0630719	Sterimol/B1: 3.67722	Sterimol/B2: 3.9502	Sterimol/B3: 4.26988
Sterimol/B4: 4.44372	Sterimol/L: 19.0413

Surface and Volume Properties
Accessible surface: 577.096	Positive charged surface: 359.927	Negative charged surface: 200.145	Volume: 301.125
Hydrophobic surface: 351.589	Hydrophilic surface: 225.507

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.