MMsINC Database Search


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MMsINC code: MMs02243915

Type: Neutral
Formula: C₁₈H₁₄N₈

SMILES:

n1c(cc(nc1N)-c1nc(nc(c1)-c1cccnc1)N)-c1cccnc1

InChI:

InChI=1/C18H14N8/c19-17-23-13(11-3-1-5-21-9-11)7-15(25-17)16-8-14(24-18(20)26-16)12-4-2-6-22-10-12/h1-10H,(H2,19,23,25)(H2,20,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.7734 kcal/mol

Physical Properties
Molecular Weight: 342.366 g/mol	logS: -4.4739	SlogP: 2.222	Reactive groups: 0

Topological Properties
Globularity: 3.44812e-07	Sterimol/B1: 2.0992	Sterimol/B2: 2.10168	Sterimol/B3: 5.68845
Sterimol/B4: 5.85502	Sterimol/L: 18.4763

Surface and Volume Properties
Accessible surface: 592.79	Positive charged surface: 412.517	Negative charged surface: 169.202	Volume: 313.875
Hydrophobic surface: 348.898	Hydrophilic surface: 243.892

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.