MMsINC Database Search


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MMsINC code: MMs03109886

Type: Neutral
Formula: C₁₈H₁₄N₄

SMILES:

n1cnc(NCc2ccccc2)cc1-c1cc(ccc1)C#N

InChI:

InChI=1/C18H14N4/c19-11-15-7-4-8-16(9-15)17-10-18(22-13-21-17)20-12-14-5-2-1-3-6-14/h1-10,13H,12H2,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6305 kcal/mol

Physical Properties
Molecular Weight: 286.338 g/mol	logS: -4.90947	SlogP: 3.89378	Reactive groups: 0

Topological Properties
Globularity: 0.0408384	Sterimol/B1: 3.61521	Sterimol/B2: 3.63948	Sterimol/B3: 4.20242
Sterimol/B4: 6.33991	Sterimol/L: 18.694

Surface and Volume Properties
Accessible surface: 558.919	Positive charged surface: 314.612	Negative charged surface: 238.06	Volume: 286.125
Hydrophobic surface: 384.321	Hydrophilic surface: 174.598

Pharmacophoric Properties
Hydrogen bond donors: 1	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.