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MMsINC code: MMs00303182

Type: Neutral
Formula: C₁₉H₁₉N₅O₂

SMILES:

O(CCC)c1ccccc1-c1n[nH]c(c1)C(=O)N\N=C\c1cccnc1

InChI:

InChI=1/C19H19N5O2/c1-2-10-26-18-8-4-3-7-15(18)16-11-17(23-22-16)19(25)24-21-13-14-6-5-9-20-12-14/h3-9,11-13H,2,10H2,1H3,(H,22,23)(H,24,25)/b21-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.08 kcal/mol

Physical Properties
Molecular Weight: 349.394 g/mol	logS: -3.84351	SlogP: 3.0244	Reactive groups: 0

Topological Properties
Globularity: 0.00363107	Sterimol/B1: 2.37836	Sterimol/B2: 2.38141	Sterimol/B3: 2.5404
Sterimol/B4: 9.79154	Sterimol/L: 19.8618

Surface and Volume Properties
Accessible surface: 660.555	Positive charged surface: 438.639	Negative charged surface: 221.917	Volume: 338
Hydrophobic surface: 481.971	Hydrophilic surface: 178.584

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
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

MMs00303183
ASINEX-ZINC04094733