MMsINC Database Search


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MMsINC code: MMs00325932

Type: Neutral
Formula: C₁₉H₁₆N₆

SMILES:

n1cnc2n(ncc2c1N\N=C\c1ccccc1)Cc1ccccc1

InChI:

InChI=1/C19H16N6/c1-3-7-15(8-4-1)11-22-24-18-17-12-23-25(19(17)21-14-20-18)13-16-9-5-2-6-10-16/h1-12,14H,13H2,(H,20,21,24)/b22-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9511 kcal/mol

Physical Properties
Molecular Weight: 328.379 g/mol	logS: -4.93016	SlogP: 3.587	Reactive groups: 0

Topological Properties
Globularity: 0.0501717	Sterimol/B1: 2.37103	Sterimol/B2: 3.48208	Sterimol/B3: 5.29992
Sterimol/B4: 5.70663	Sterimol/L: 18.659

Surface and Volume Properties
Accessible surface: 613.027	Positive charged surface: 395.143	Negative charged surface: 212.522	Volume: 321.625
Hydrophobic surface: 490.043	Hydrophilic surface: 122.984

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.