MMsINC Database Search


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MMsINC code: MMs02613692

Type: Neutral
Formula: C₁₈H₁₄N₄

SMILES:

n1c2c(ncc1-c1cn(nc1)Cc1ccccc1)cccc2

InChI:

InChI=1/C18H14N4/c1-2-6-14(7-3-1)12-22-13-15(10-20-22)18-11-19-16-8-4-5-9-17(16)21-18/h1-11,13H,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.322 kcal/mol

Physical Properties
Molecular Weight: 286.338 g/mol	logS: -3.17721	SlogP: 3.808	Reactive groups: 0

Topological Properties
Globularity: 0.0519835	Sterimol/B1: 2.32182	Sterimol/B2: 3.64433	Sterimol/B3: 4.75096
Sterimol/B4: 5.32687	Sterimol/L: 17.2727

Surface and Volume Properties
Accessible surface: 540.29	Positive charged surface: 330.839	Negative charged surface: 209.451	Volume: 283.875
Hydrophobic surface: 464.571	Hydrophilic surface: 75.719

Pharmacophoric Properties
Hydrogen bond donors: 0	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.