MMsINC Database Search


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MMsINC code: MMs03077169

Type: Neutral
Formula: C₁₈H₁₆N₆

SMILES:

n1c(N)c2cc(cnc2nc1N)CNc1c2c(ccc1)cccc2

InChI:

InChI=1/C18H16N6/c19-16-14-8-11(10-22-17(14)24-18(20)23-16)9-21-15-7-3-5-12-4-1-2-6-13(12)15/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)=47.2722 kcal/mol

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

Topological Properties
Globularity: 0.0793004	Sterimol/B1: 2.75942	Sterimol/B2: 4.25305	Sterimol/B3: 4.55275
Sterimol/B4: 7.20148	Sterimol/L: 17.1856

Surface and Volume Properties
Accessible surface: 572.143	Positive charged surface: 353.945	Negative charged surface: 201.685	Volume: 301.375
Hydrophobic surface: 353.396	Hydrophilic surface: 218.747

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.