MMsINC Database Search


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MMsINC code: MMs01942906

Type: Neutral
Formula: C₁₈H₁₆N₆

SMILES:

n1cnc2n(ncc2c1Nc1cc(N)ccc1)Cc1ccccc1

InChI:

InChI=1/C18H16N6/c19-14-7-4-8-15(9-14)23-17-16-10-22-24(18(16)21-12-20-17)11-13-5-2-1-3-6-13/h1-10,12H,11,19H2,(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1533 kcal/mol

Physical Properties
Molecular Weight: 316.368 g/mol	logS: -4.64933	SlogP: 3.4668	Reactive groups: 0

Topological Properties
Globularity: 0.0621491	Sterimol/B1: 2.39558	Sterimol/B2: 3.09227	Sterimol/B3: 5.19429
Sterimol/B4: 6.14132	Sterimol/L: 16.3511

Surface and Volume Properties
Accessible surface: 571.233	Positive charged surface: 383.147	Negative charged surface: 182.518	Volume: 305.5
Hydrophobic surface: 426.608	Hydrophilic surface: 144.625

Pharmacophoric Properties
Hydrogen bond donors: 2	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.