MMsINC Database Search


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MMsINC code: MMs00405806

Type: Neutral
Formula: C₁₅H₁₃N₄+

SMILES:

[nH+]1c2cc(ccc2[nH]c1)Cc1cc2nc[nH]c2cc1

InChI:

InChI=1/C15H12N4/c1-3-12-14(18-8-16-12)6-10(1)5-11-2-4-13-15(7-11)19-9-17-13/h1-4,6-9H,5H2,(H,16,18)(H,17,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.8169 kcal/mol

Physical Properties
Molecular Weight: 249.297 g/mol	logS: -4.31627	SlogP: 2.44907	Reactive groups: 0

Topological Properties
Globularity: 0.133016	Sterimol/B1: 2.54002	Sterimol/B2: 3.56994	Sterimol/B3: 3.99043
Sterimol/B4: 6.25061	Sterimol/L: 13.5151

Surface and Volume Properties
Accessible surface: 472.41	Positive charged surface: 349.476	Negative charged surface: 122.934	Volume: 244.25
Hydrophobic surface: 309.291	Hydrophilic surface: 163.119

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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

MMs00405807
ASINEX-ZINC04937114