MMsINC Database Search


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MMsINC code: MMs03677539

Type: Neutral
Formula: C₂₀H₁₇N₅

SMILES:

n1nn(c2c1cccc2)C\C(=N\Nc1ccccc1)\c1ccccc1

InChI:

InChI=1/C20H17N5/c1-3-9-16(10-4-1)19(22-21-17-11-5-2-6-12-17)15-25-20-14-8-7-13-18(20)23-24-25/h1-14,21H,15H2/b22-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.411 kcal/mol

Physical Properties
Molecular Weight: 327.391 g/mol	logS: -4.76584	SlogP: 4.2141	Reactive groups: 0

Topological Properties
Globularity: 0.117297	Sterimol/B1: 2.71657	Sterimol/B2: 3.7491	Sterimol/B3: 4.32381
Sterimol/B4: 8.39596	Sterimol/L: 14.5762

Surface and Volume Properties
Accessible surface: 573.611	Positive charged surface: 290.932	Negative charged surface: 282.679	Volume: 323.875
Hydrophobic surface: 505.765	Hydrophilic surface: 67.846

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.