MMsINC Database Search


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MMsINC code: MMs00039976

Type: Neutral
Formula: C₁₆H₁₈N₄O₃

SMILES:

O=C1Nc2c(cccc2)C(=O)N2C1CC(NC(=O)NCC=C)C2

InChI:

InChI=1/C16H18N4O3/c1-2-7-17-16(23)18-10-8-13-14(21)19-12-6-4-3-5-11(12)15(22)20(13)9-10/h2-6,10,13H,1,7-9H2,(H,19,21)(H2,17,18,23)/t10-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9434 kcal/mol

Physical Properties
Molecular Weight: 314.345 g/mol	logS: -2.63658	SlogP: 0.707	Reactive groups: 1

Topological Properties
Globularity: 0.029239	Sterimol/B1: 2.96945	Sterimol/B2: 3.39807	Sterimol/B3: 4.27676
Sterimol/B4: 4.79058	Sterimol/L: 19.2117

Surface and Volume Properties
Accessible surface: 562.133	Positive charged surface: 356.162	Negative charged surface: 205.971	Volume: 293.375
Hydrophobic surface: 341.979	Hydrophilic surface: 220.154

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.