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MMsINC code: MMs01776637

Type: Tautomer
Formula: C₁₉H₁₉N₅O₃

SMILES:

O(CC)c1ccc(cc1OC)-c1n[nH]c(c1)C(=O)N\N=C/c1cccnc1

InChI:

InChI=1/C19H19N5O3/c1-3-27-17-7-6-14(9-18(17)26-2)15-10-16(23-22-15)19(25)24-21-12-13-5-4-8-20-11-13/h4-12H,3H2,1-2H3,(H,22,23)(H,24,25)/b21-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.698 kcal/mol

Physical Properties
Molecular Weight: 365.393 g/mol	logS: -3.69212	SlogP: 2.6429	Reactive groups: 0

Topological Properties
Globularity: 0.015577	Sterimol/B1: 2.80655	Sterimol/B2: 3.4963	Sterimol/B3: 4.25028
Sterimol/B4: 6.59925	Sterimol/L: 20.3514

Surface and Volume Properties
Accessible surface: 651.396	Positive charged surface: 447.084	Negative charged surface: 204.311	Volume: 341
Hydrophobic surface: 457.246	Hydrophilic surface: 194.15

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	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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Parent related molecule:

MMs01776636
IBS-ZINC01814700