MMsINC Database Search


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MMsINC code: MMs00767717

Type: Neutral
Formula: C₁₈H₁₄N₄

SMILES:

[nH]1cc(c2c1cccc2)\C=N\Nc1c2ncccc2ccc1

InChI:

InChI=1/C18H14N4/c1-2-8-16-15(7-1)14(11-20-16)12-21-22-17-9-3-5-13-6-4-10-19-18(13)17/h1-12,20,22H/b21-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9492 kcal/mol

Physical Properties
Molecular Weight: 286.338 g/mol	logS: -3.88535	SlogP: 4.1621	Reactive groups: 0

Topological Properties
Globularity: 1.41162e-06	Sterimol/B1: 2.10083	Sterimol/B2: 2.10867	Sterimol/B3: 2.64817
Sterimol/B4: 7.15668	Sterimol/L: 16.6564

Surface and Volume Properties
Accessible surface: 531.809	Positive charged surface: 306.296	Negative charged surface: 214.589	Volume: 284
Hydrophobic surface: 426.559	Hydrophilic surface: 105.25

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.