MMsINC Database Search


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MMsINC code: MMs00073505

Type: Neutral
Formula: C₁₆H₁₆N₄O₄

SMILES:

O=C1N(C)C(=O)N(c2ncn(c12)Cc1ccc(cc1)C(OC)=O)C

InChI:

InChI=1/C16H16N4O4/c1-18-13-12(14(21)19(2)16(18)23)20(9-17-13)8-10-4-6-11(7-5-10)15(22)24-3/h4-7,9H,8H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.5635 kcal/mol

Physical Properties
Molecular Weight: 328.328 g/mol	logS: -2.83796	SlogP: 1.6262	Reactive groups: 0

Topological Properties
Globularity: 0.123034	Sterimol/B1: 2.45709	Sterimol/B2: 4.8024	Sterimol/B3: 5.50001
Sterimol/B4: 6.14961	Sterimol/L: 15.7946

Surface and Volume Properties
Accessible surface: 555.661	Positive charged surface: 418.246	Negative charged surface: 137.415	Volume: 296.875
Hydrophobic surface: 422.646	Hydrophilic surface: 133.015

Pharmacophoric Properties
Hydrogen bond donors: 0	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.