MMsINC Database Search


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MMsINC code: MMs02273671

Type: Neutral
Formula: C₁₉H₁₆N₄

SMILES:

[nH]1c2c(cc1Nc1nc(cc(n1)C)-c1ccccc1)cccc2

InChI:

InChI=1/C19H16N4/c1-13-11-17(14-7-3-2-4-8-14)22-19(20-13)23-18-12-15-9-5-6-10-16(15)21-18/h2-12,21H,1H3,(H,20,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1371 kcal/mol

Physical Properties
Molecular Weight: 300.365 g/mol	logS: -5.81953	SlogP: 4.67692	Reactive groups: 0

Topological Properties
Globularity: 0.0026777	Sterimol/B1: 2.07101	Sterimol/B2: 2.27726	Sterimol/B3: 2.50723
Sterimol/B4: 7.80899	Sterimol/L: 18.2484

Surface and Volume Properties
Accessible surface: 552.482	Positive charged surface: 308.523	Negative charged surface: 233.329	Volume: 300.125
Hydrophobic surface: 480.934	Hydrophilic surface: 71.548

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.