MMsINC Database Search


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MMsINC code: MMs02108917

Type: Neutral
Formula: C₁₈H₁₂N₆

SMILES:

n1ccc2-n3ncc(c3N=Cc2c1\C=C\Nc1ccccc1)C#N

InChI:

InChI=1/C18H12N6/c19-10-13-11-23-24-17-7-9-21-16(15(17)12-22-18(13)24)6-8-20-14-4-2-1-3-5-14/h1-9,11-12,20H/b8-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.342 kcal/mol

Physical Properties
Molecular Weight: 312.336 g/mol	logS: -3.21193	SlogP: 3.28578	Reactive groups: 0

Topological Properties
Globularity: 7.91586e-08	Sterimol/B1: 2.0974	Sterimol/B2: 2.09858	Sterimol/B3: 4.92732
Sterimol/B4: 5.3387	Sterimol/L: 18.4741

Surface and Volume Properties
Accessible surface: 562.887	Positive charged surface: 321.534	Negative charged surface: 241.353	Volume: 297
Hydrophobic surface: 401.031	Hydrophilic surface: 161.856

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.