MMsINC Database Search


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MMsINC code: MMs01972377

Type: Neutral
Formula: C₁₇H₁₁N₇

SMILES:

n1c2c(nc(C#N)c1C#N)n(CCc1ccccc1)c(N)c2C#N

InChI:

InChI=1/C17H11N7/c18-8-12-15-17(23-14(10-20)13(9-19)22-15)24(16(12)21)7-6-11-4-2-1-3-5-11/h1-5H,6-7,21H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4407 kcal/mol

Physical Properties
Molecular Weight: 313.324 g/mol	logS: -3.95107	SlogP: 2.13762	Reactive groups: 0

Topological Properties
Globularity: 0.0217061	Sterimol/B1: 2.61719	Sterimol/B2: 2.84119	Sterimol/B3: 5.60643
Sterimol/B4: 6.9848	Sterimol/L: 16.3304

Surface and Volume Properties
Accessible surface: 562.764	Positive charged surface: 290.402	Negative charged surface: 272.362	Volume: 294.625
Hydrophobic surface: 253.44	Hydrophilic surface: 309.324

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.