MMsINC Database Search


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MMsINC code: MMs02322960

Type: Neutral
Formula: C₁₈H₁₆N₈

SMILES:

n1c(N)c2nc(c(nc2nc1N)-c1ccc(N)cc1)-c1ccc(N)cc1

InChI:

InChI=1/C18H16N8/c19-11-5-1-9(2-6-11)13-14(10-3-7-12(20)8-4-10)24-17-15(23-13)16(21)25-18(22)26-17/h1-8H,19-20H2,(H4,21,22,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.648 kcal/mol

Physical Properties
Molecular Weight: 344.382 g/mol	logS: -5.41088	SlogP: 2.0826	Reactive groups: 0

Topological Properties
Globularity: 0.0451501	Sterimol/B1: 2.53918	Sterimol/B2: 3.13088	Sterimol/B3: 3.74187
Sterimol/B4: 8.2265	Sterimol/L: 14.9387

Surface and Volume Properties
Accessible surface: 575.564	Positive charged surface: 397.553	Negative charged surface: 174.055	Volume: 314.5
Hydrophobic surface: 228.47	Hydrophilic surface: 347.094

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.