MMsINC Database Search


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MMsINC code: MMs01874175

Type: Neutral
Formula: C₁₉H₁₆N₄

SMILES:

N1N(N(N=C1c1ccccc1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C19H16N4/c1-4-10-16(11-5-1)19-20-22(17-12-6-2-7-13-17)23(21-19)18-14-8-3-9-15-18/h1-15H,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.077 kcal/mol

Physical Properties
Molecular Weight: 300.365 g/mol	logS: -4.71686	SlogP: 3.7946	Reactive groups: 0

Topological Properties
Globularity: 0.0421313	Sterimol/B1: 3.38979	Sterimol/B2: 3.49712	Sterimol/B3: 5.04692
Sterimol/B4: 6.58439	Sterimol/L: 14.8692

Surface and Volume Properties
Accessible surface: 560.02	Positive charged surface: 304.478	Negative charged surface: 255.542	Volume: 299.125
Hydrophobic surface: 528.296	Hydrophilic surface: 31.724

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