MMsINC Database Search


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MMsINC code: MMs01752583

Type: Neutral
Formula: C₁₉H₁₄N₆

SMILES:

n1c-2n(nc1-c1cc(ccc1)C)C=Nc1n(ncc1-2)-c1ccccc1

InChI:

InChI=1/C19H14N6/c1-13-6-5-7-14(10-13)17-22-19-16-11-21-25(15-8-3-2-4-9-15)18(16)20-12-24(19)23-17/h2-12H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.321 kcal/mol

Physical Properties
Molecular Weight: 326.363 g/mol	logS: -6.74452	SlogP: 3.62772	Reactive groups: 0

Topological Properties
Globularity: 0.00841089	Sterimol/B1: 2.53905	Sterimol/B2: 2.55837	Sterimol/B3: 2.93081
Sterimol/B4: 6.34698	Sterimol/L: 19.1243

Surface and Volume Properties
Accessible surface: 582.48	Positive charged surface: 341.871	Negative charged surface: 240.61	Volume: 309.25
Hydrophobic surface: 501.475	Hydrophilic surface: 81.005

Pharmacophoric Properties
Hydrogen bond donors: 0	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.