MMsINC Database Search


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MMsINC code: MMs02339213

Type: Neutral
Formula: C₁₈H₁₄N₆

SMILES:

n1c(N)c2nc(c(nc2nc1N)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C18H14N6/c19-16-15-17(24-18(20)23-16)22-14(12-9-5-2-6-10-12)13(21-15)11-7-3-1-4-8-11/h1-10H,(H4,19,20,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1028 kcal/mol

Physical Properties
Molecular Weight: 314.352 g/mol	logS: -5.96912	SlogP: 2.9182	Reactive groups: 0

Topological Properties
Globularity: 0.0510215	Sterimol/B1: 2.81194	Sterimol/B2: 2.87127	Sterimol/B3: 3.52895
Sterimol/B4: 8.51897	Sterimol/L: 14.1286

Surface and Volume Properties
Accessible surface: 536.769	Positive charged surface: 341.404	Negative charged surface: 190.616	Volume: 294.25
Hydrophobic surface: 314.25	Hydrophilic surface: 222.519

Pharmacophoric Properties
Hydrogen bond donors: 2	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.