MMsINC Database Search


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MMsINC code: MMs00413305

Type: Neutral
Formula: C₁₉H₁₅N₄+

SMILES:

[nH+]1c2c([nH]c1/C(=C/c1c3c([nH]c1C)cccc3)/C#N)cccc2

InChI:

InChI=1/C19H14N4/c1-12-15(14-6-2-3-7-16(14)21-12)10-13(11-20)19-22-17-8-4-5-9-18(17)23-19/h2-10,21H,1H3,(H,22,23)/p+1/b13-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.0873 kcal/mol

Physical Properties
Molecular Weight: 299.357 g/mol	logS: -4.84954	SlogP: 3.8359	Reactive groups: 0

Topological Properties
Globularity: 0.0713784	Sterimol/B1: 2.09834	Sterimol/B2: 2.98497	Sterimol/B3: 5.16435
Sterimol/B4: 8.14955	Sterimol/L: 16.62

Surface and Volume Properties
Accessible surface: 555.571	Positive charged surface: 319.514	Negative charged surface: 231.601	Volume: 300.875
Hydrophobic surface: 412.086	Hydrophilic surface: 143.485

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

MMs00413306
ASINEX-ZINC04957395