MMsINC Database Search


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MMsINC code: MMs00118595

Type: Neutral
Formula: C₁₇H₁₆N₄

SMILES:

n12ncnc1NC(CC2c1ccccc1)c1ccccc1

InChI:

InChI=1/C17H16N4/c1-3-7-13(8-4-1)15-11-16(14-9-5-2-6-10-14)21-17(20-15)18-12-19-21/h1-10,12,15-16H,11H2,(H,18,19,20)/t15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3348 kcal/mol

Physical Properties
Molecular Weight: 276.343 g/mol	logS: -4.162	SlogP: 3.6154	Reactive groups: 0

Topological Properties
Globularity: 0.220771	Sterimol/B1: 2.99974	Sterimol/B2: 3.03331	Sterimol/B3: 5.20962
Sterimol/B4: 6.69198	Sterimol/L: 13.4557

Surface and Volume Properties
Accessible surface: 500.771	Positive charged surface: 305.559	Negative charged surface: 195.212	Volume: 270.75
Hydrophobic surface: 402.063	Hydrophilic surface: 98.708

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.