MMsINC Database Search


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MMsINC code: MMs03106728

Type: Neutral
Formula: C₁₇H₁₆N₄

SMILES:

n1cnc(NCc2cccnc2)cc1-c1ccccc1C

InChI:

InChI=1/C17H16N4/c1-13-5-2-3-7-15(13)16-9-17(21-12-20-16)19-11-14-6-4-8-18-10-14/h2-10,12H,11H2,1H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2884 kcal/mol

Physical Properties
Molecular Weight: 276.343 g/mol	logS: -3.77432	SlogP: 3.72552	Reactive groups: 0

Topological Properties
Globularity: 0.0648305	Sterimol/B1: 2.91885	Sterimol/B2: 3.73405	Sterimol/B3: 4.26135
Sterimol/B4: 6.51461	Sterimol/L: 16.3763

Surface and Volume Properties
Accessible surface: 536.485	Positive charged surface: 357.394	Negative charged surface: 175.189	Volume: 278.875
Hydrophobic surface: 434.44	Hydrophilic surface: 102.045

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.