MMsINC Database Search


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MMsINC code: MMs02613698

Type: Neutral
Formula: C₁₈H₁₄N₄

SMILES:

n1c2c(ncc1-c1cn(nc1)-c1ccc(cc1)C)cccc2

InChI:

InChI=1/C18H14N4/c1-13-6-8-15(9-7-13)22-12-14(10-20-22)18-11-19-16-4-2-3-5-17(16)21-18/h2-12H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5163 kcal/mol

Physical Properties
Molecular Weight: 286.338 g/mol	logS: -3.70709	SlogP: 3.79092	Reactive groups: 0

Topological Properties
Globularity: 0.00212163	Sterimol/B1: 2.10229	Sterimol/B2: 2.51209	Sterimol/B3: 3.4087
Sterimol/B4: 6.21056	Sterimol/L: 17.9866

Surface and Volume Properties
Accessible surface: 540.889	Positive charged surface: 308.679	Negative charged surface: 232.21	Volume: 284.25
Hydrophobic surface: 467.602	Hydrophilic surface: 73.287

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.