MMsINC Database Search


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MMsINC code: MMs01655373

Type: Neutral
Formula: C₁₆H₁₈N₄O₃

SMILES:

O=C1N(C=Nc2c1cccc2)CC(=O)NC(=O)NC1CCCC1

InChI:

InChI=1/C16H18N4O3/c21-14(19-16(23)18-11-5-1-2-6-11)9-20-10-17-13-8-4-3-7-12(13)15(20)22/h3-4,7-8,10-11H,1-2,5-6,9H2,(H2,18,19,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.8782 kcal/mol

Physical Properties
Molecular Weight: 314.345 g/mol	logS: -3.33876	SlogP: 1.5706	Reactive groups: 0

Topological Properties
Globularity: 0.0483136	Sterimol/B1: 2.74671	Sterimol/B2: 2.86634	Sterimol/B3: 4.58725
Sterimol/B4: 5.2749	Sterimol/L: 18.409

Surface and Volume Properties
Accessible surface: 566.259	Positive charged surface: 377.659	Negative charged surface: 188.6	Volume: 293.75
Hydrophobic surface: 407.347	Hydrophilic surface: 158.912

Pharmacophoric Properties
Hydrogen bond donors: 2	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.