MMsINC Database Search


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MMsINC code: MMs03313037

Type: Neutral
Formula: C₁₇H₁₆N₄

SMILES:

n1c(cccc1\C=N\Nc1cc(nc2c1cccc2)C)C

InChI:

InChI=1/C17H16N4/c1-12-6-5-7-14(19-12)11-18-21-17-10-13(2)20-16-9-4-3-8-15(16)17/h3-11H,1-2H3,(H,20,21)/b18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2888 kcal/mol

Physical Properties
Molecular Weight: 276.343 g/mol	logS: -3.11701	SlogP: 3.69264	Reactive groups: 0

Topological Properties
Globularity: 0.00529008	Sterimol/B1: 2.10974	Sterimol/B2: 2.51265	Sterimol/B3: 3.60399
Sterimol/B4: 6.77103	Sterimol/L: 16.3843

Surface and Volume Properties
Accessible surface: 547.873	Positive charged surface: 334.505	Negative charged surface: 208.172	Volume: 279.375
Hydrophobic surface: 484.757	Hydrophilic surface: 63.116

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.