MMsINC Database Search


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MMsINC code: MMs00657682

Type: Neutral
Formula: C₂₀H₁₆N₆

SMILES:

n1nn(c2c1cccc2)Cc1ccc(cc1)Cn1nnc2c1cccc2

InChI:

InChI=1/C20H16N6/c1-3-7-19-17(5-1)21-23-25(19)13-15-9-11-16(12-10-15)14-26-20-8-4-2-6-18(20)22-24-26/h1-12H,13-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0144 kcal/mol

Physical Properties
Molecular Weight: 340.39 g/mol	logS: -4.25226	SlogP: 3.8054	Reactive groups: 0

Topological Properties
Globularity: 0.0656675	Sterimol/B1: 3.03508	Sterimol/B2: 3.09671	Sterimol/B3: 4.58204
Sterimol/B4: 6.46801	Sterimol/L: 17.0577

Surface and Volume Properties
Accessible surface: 587.05	Positive charged surface: 292.852	Negative charged surface: 294.198	Volume: 327.25
Hydrophobic surface: 451.798	Hydrophilic surface: 135.252

Pharmacophoric Properties
Hydrogen bond donors: 0	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.