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MMsINC code: MMs00917973

Type: Neutral
Formula: C₂₁H₁₈N₅+

SMILES:

[nH+]1c2n(C=CN=C2)c(Nc2ccc(cc2)C)c1-c1c2c([nH]c1)cccc2

InChI:

InChI=1/C21H17N5/c1-14-6-8-15(9-7-14)24-21-20(25-19-13-22-10-11-26(19)21)17-12-23-18-5-3-2-4-16(17)18/h2-13,23-24H,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.5825 kcal/mol

Physical Properties
Molecular Weight: 340.41 g/mol	logS: -5.07016	SlogP: 4.36322	Reactive groups: 0

Topological Properties
Globularity: 0.119628	Sterimol/B1: 2.49531	Sterimol/B2: 3.13767	Sterimol/B3: 5.33626
Sterimol/B4: 8.38263	Sterimol/L: 16.3676

Surface and Volume Properties
Accessible surface: 600.013	Positive charged surface: 399.321	Negative charged surface: 196.509	Volume: 336.5
Hydrophobic surface: 462.844	Hydrophilic surface: 137.169

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 3
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

MMs00917974
CHEMDIV-ZINC03896514