MMsINC Database Search


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MMsINC code: MMs01633370

Type: Neutral
Formula: C₁₈H₁₈N₄O₄

SMILES:

o1nc(cc1C)C(=O)NC1=Nc2c(NC(C)=C1C(OCC)=O)cccc2

InChI:

InChI=1/C18H18N4O4/c1-4-25-18(24)15-11(3)19-12-7-5-6-8-13(12)20-16(15)21-17(23)14-9-10(2)26-22-14/h5-9,19H,4H2,1-3H3,(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.756 kcal/mol

Physical Properties
Molecular Weight: 354.366 g/mol	logS: -4.21861	SlogP: 2.70562	Reactive groups: 0

Topological Properties
Globularity: 0.0971727	Sterimol/B1: 2.36622	Sterimol/B2: 2.46871	Sterimol/B3: 5.19267
Sterimol/B4: 8.79668	Sterimol/L: 16.1093

Surface and Volume Properties
Accessible surface: 605.772	Positive charged surface: 379.993	Negative charged surface: 225.778	Volume: 325
Hydrophobic surface: 477.322	Hydrophilic surface: 128.45

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.