MMsINC Database Search


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MMsINC code: MMs02119139

Type: Neutral
Formula: C₁₅H₁₄N₄

SMILES:

[nH]1cccc1/C(=N\Nc1c2ncccc2ccc1)/C

InChI:

InChI=1/C15H14N4/c1-11(13-8-4-9-16-13)18-19-14-7-2-5-12-6-3-10-17-15(12)14/h2-10,16,19H,1H3/b18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3695 kcal/mol

Physical Properties
Molecular Weight: 250.305 g/mol	logS: -2.49775	SlogP: 3.399	Reactive groups: 0

Topological Properties
Globularity: 0.00337158	Sterimol/B1: 2.10083	Sterimol/B2: 2.46126	Sterimol/B3: 2.51149
Sterimol/B4: 7.27948	Sterimol/L: 15.8232

Surface and Volume Properties
Accessible surface: 492.521	Positive charged surface: 285.516	Negative charged surface: 201.695	Volume: 250.375
Hydrophobic surface: 406.922	Hydrophilic surface: 85.599

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.