MMsINC Database Search


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MMsINC code: MMs01778481

Type: Neutral
Formula: C₁₉H₁₉N₅O₃

SMILES:

O(CC)c1ccc(cc1OC)-c1n[nH]c(c1)C(=O)N\N=C\c1ncccc1

InChI:

InChI=1/C19H19N5O3/c1-3-27-17-8-7-13(10-18(17)26-2)15-11-16(23-22-15)19(25)24-21-12-14-6-4-5-9-20-14/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)=116.685 kcal/mol

Physical Properties
Molecular Weight: 365.393 g/mol	logS: -3.84504	SlogP: 2.6429	Reactive groups: 0

Topological Properties
Globularity: 0.0029279	Sterimol/B1: 2.40932	Sterimol/B2: 2.48498	Sterimol/B3: 2.67413
Sterimol/B4: 7.49788	Sterimol/L: 22.7415

Surface and Volume Properties
Accessible surface: 680.745	Positive charged surface: 454.326	Negative charged surface: 226.419	Volume: 344.375
Hydrophobic surface: 475.601	Hydrophilic surface: 205.144

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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Ions/Tautomers related molecules: no related molecules available.