MMsINC Database Search


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MMsINC code: MMs00303183

Type: Tautomer
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)=137.131 kcal/mol

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

Topological Properties
Globularity: 0.0206939	Sterimol/B1: 2.39732	Sterimol/B2: 2.44718	Sterimol/B3: 3.54136
Sterimol/B4: 9.85974	Sterimol/L: 16.8888

Surface and Volume Properties
Accessible surface: 628.529	Positive charged surface: 415.807	Negative charged surface: 212.722	Volume: 334.5
Hydrophobic surface: 458.367	Hydrophilic surface: 170.162

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

search links for this molecule:

Parent related molecule:

MMs00303182
ASINEX-ZINC04094733