MMsINC Database Search


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MMsINC code: MMs03412298

Type: Neutral
Formula: C₁₉H₁₈N₄O₃

SMILES:

O=C1Nc2c(nccc2\C=C\C(OCC)=O)N(c2ncccc12)C1CC1

InChI:

InChI=1/C19H18N4O3/c1-2-26-15(24)8-5-12-9-11-21-18-16(12)22-19(25)14-4-3-10-20-17(14)23(18)13-6-7-13/h3-5,8-11,13H,2,6-7H2,1H3,(H,22,25)/b8-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.527 kcal/mol

Physical Properties
Molecular Weight: 350.378 g/mol	logS: -3.33402	SlogP: 2.9191	Reactive groups: 0

Topological Properties
Globularity: 0.059457	Sterimol/B1: 3.46529	Sterimol/B2: 4.14619	Sterimol/B3: 5.03632
Sterimol/B4: 5.32093	Sterimol/L: 17.4795

Surface and Volume Properties
Accessible surface: 610.935	Positive charged surface: 397.867	Negative charged surface: 213.068	Volume: 330.375
Hydrophobic surface: 437.273	Hydrophilic surface: 173.662

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.