MMsINC Database Search


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MMsINC code: MMs00562682

Type: Neutral
Formula: C₁₉H₁₉N₅O₄

SMILES:

O(C)c1ccc(cc1)CN1C(=O)\C(=C/c2cnc(nc2)N(C)C)\C(=O)NC1=O

InChI:

InChI=1/C19H19N5O4/c1-23(2)18-20-9-13(10-21-18)8-15-16(25)22-19(27)24(17(15)26)11-12-4-6-14(28-3)7-5-12/h4-10H,11H2,1-3H3,(H,22,25,27)/b15-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.5041 kcal/mol

Physical Properties
Molecular Weight: 381.392 g/mol	logS: -3.9554	SlogP: 1.4796	Reactive groups: 0

Topological Properties
Globularity: 0.105048	Sterimol/B1: 2.81429	Sterimol/B2: 3.5719	Sterimol/B3: 4.90253
Sterimol/B4: 8.70933	Sterimol/L: 16.1497

Surface and Volume Properties
Accessible surface: 631.719	Positive charged surface: 487.501	Negative charged surface: 144.218	Volume: 347
Hydrophobic surface: 481.978	Hydrophilic surface: 149.741

Pharmacophoric Properties
Hydrogen bond donors: 1	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.