MMsINC Database Search


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MMsINC code: MMs03325286

Type: Neutral
Formula: C₁₈H₁₂N₄

SMILES:

n12C=C(C#N)C(=Nc1nc1c2cccc1)c1cc(ccc1)C

InChI:

InChI=1/C18H12N4/c1-12-5-4-6-13(9-12)17-14(10-19)11-22-16-8-3-2-7-15(16)20-18(22)21-17/h2-9,11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3763 kcal/mol

Physical Properties
Molecular Weight: 284.322 g/mol	logS: -5.80616	SlogP: 3.8436	Reactive groups: 0

Topological Properties
Globularity: 0.0197055	Sterimol/B1: 2.2406	Sterimol/B2: 3.67669	Sterimol/B3: 3.7925
Sterimol/B4: 5.6718	Sterimol/L: 16.2907

Surface and Volume Properties
Accessible surface: 509.394	Positive charged surface: 266.698	Negative charged surface: 242.696	Volume: 277.25
Hydrophobic surface: 394.036	Hydrophilic surface: 115.358

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.