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MMsINC code: MMs01332083

Type: Neutral
Formula: C₂₀H₁₆N₅+

SMILES:

[nH+]1c2c([nH]c1-c1cc3c([nH]nc3C)nc1-c1ccccc1)cccc2

InChI:

InChI=1/C20H15N5/c1-12-14-11-15(19-21-16-9-5-6-10-17(16)22-19)18(23-20(14)25-24-12)13-7-3-2-4-8-13/h2-11H,1H3,(H,21,22)(H,23,24,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7994 kcal/mol

Physical Properties
Molecular Weight: 326.383 g/mol	logS: -7.43606	SlogP: 3.89572	Reactive groups: 0

Topological Properties
Globularity: 0.0782052	Sterimol/B1: 3.01123	Sterimol/B2: 3.18676	Sterimol/B3: 3.99492
Sterimol/B4: 8.52848	Sterimol/L: 14.9654

Surface and Volume Properties
Accessible surface: 566.169	Positive charged surface: 356.34	Negative charged surface: 202.228	Volume: 316.5
Hydrophobic surface: 451.785	Hydrophilic surface: 114.384

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs01332084
ENAMINE-ZINC03253448