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MMsINC code: MMs02019403

Type: Neutral
Formula: C₂₀H₁₉N₄+

SMILES:

[nH+]1ccccc1NC(c1c2c([nH]c1C)cccc2)c1ncccc1

InChI:

InChI=1/C20H18N4/c1-14-19(15-8-2-3-9-16(15)23-14)20(17-10-4-6-12-21-17)24-18-11-5-7-13-22-18/h2-13,20,23H,1H3,(H,22,24)/p+1/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0557 kcal/mol

Physical Properties
Molecular Weight: 315.4 g/mol	logS: -3.24394	SlogP: 3.98242	Reactive groups: 0

Topological Properties
Globularity: 0.28497	Sterimol/B1: 2.24057	Sterimol/B2: 3.85095	Sterimol/B3: 7.20074
Sterimol/B4: 7.89943	Sterimol/L: 14.6862

Surface and Volume Properties
Accessible surface: 565.902	Positive charged surface: 362.293	Negative charged surface: 200.274	Volume: 324.125
Hydrophobic surface: 481.209	Hydrophilic surface: 84.693

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
Chiral centers: 1

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

MMs02019404
IFLAB-ZINC04123459