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MMsINC code: MMs00412467

Type: Neutral
Formula: C₁₉H₁₉N₅O₂

SMILES:

O(CCC)c1ccccc1-c1n[nH]c(c1)C(=O)N\N=C\c1ncccc1

InChI:

InChI=1/C19H19N5O2/c1-2-11-26-18-9-4-3-8-15(18)16-12-17(23-22-16)19(25)24-21-13-14-7-5-6-10-20-14/h3-10,12-13H,2,11H2,1H3,(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)=108.564 kcal/mol

Physical Properties
Molecular Weight: 349.394 g/mol	logS: -3.99643	SlogP: 3.0244	Reactive groups: 0

Topological Properties
Globularity: 0.00354593	Sterimol/B1: 2.37757	Sterimol/B2: 2.38276	Sterimol/B3: 2.54193
Sterimol/B4: 9.78471	Sterimol/L: 19.8847

Surface and Volume Properties
Accessible surface: 658.537	Positive charged surface: 419.314	Negative charged surface: 239.223	Volume: 336.75
Hydrophobic surface: 478.305	Hydrophilic surface: 180.232

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: no related molecules available.