MMsINC Database Search


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MMsINC code: MMs02285265

Type: Neutral
Formula: C₁₄H₁₆N₁₀

SMILES:

n1cnc2n(cnc2c1NC)CCn1c2ncnc(NC)c2nc1

InChI:

InChI=1/C14H16N10/c1-15-11-9-13(19-5-17-11)23(7-21-9)3-4-24-8-22-10-12(16-2)18-6-20-14(10)24/h5-8H,3-4H2,1-2H3,(H,15,17,19)(H,16,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6386 kcal/mol

Physical Properties
Molecular Weight: 324.352 g/mol	logS: -3.3568	SlogP: 1.2824	Reactive groups: 0

Topological Properties
Globularity: 0.0158559	Sterimol/B1: 2.47823	Sterimol/B2: 2.97419	Sterimol/B3: 3.67638
Sterimol/B4: 5.70879	Sterimol/L: 19.5278

Surface and Volume Properties
Accessible surface: 581.813	Positive charged surface: 521.573	Negative charged surface: 60.2403	Volume: 298
Hydrophobic surface: 378.875	Hydrophilic surface: 202.938

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.