MMsINC Database Search


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MMsINC code: MMs01869151

Type: Neutral
Formula: C₁₈H₁₄N₄

SMILES:

[nH]1nc2nc(cc(c2c1N)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C18H14N4/c19-17-16-14(12-7-3-1-4-8-12)11-15(20-18(16)22-21-17)13-9-5-2-6-10-13/h1-11H,(H3,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.69 kcal/mol

Physical Properties
Molecular Weight: 286.338 g/mol	logS: -6.50022	SlogP: 3.8741	Reactive groups: 0

Topological Properties
Globularity: 0.031651	Sterimol/B1: 2.55452	Sterimol/B2: 3.0314	Sterimol/B3: 3.1095
Sterimol/B4: 8.32512	Sterimol/L: 14.4474

Surface and Volume Properties
Accessible surface: 515.221	Positive charged surface: 273.016	Negative charged surface: 228.547	Volume: 280.5
Hydrophobic surface: 386.225	Hydrophilic surface: 128.996

Pharmacophoric Properties
Hydrogen bond donors: 3	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.