MMsINC Database Search


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MMsINC code: MMs00128167

Type: Neutral
Formula: C₁₆H₁₆N₄O₄

SMILES:

O=C1N(C)C(=O)N(c2ncn(c12)CC(OCc1ccccc1)=O)C

InChI:

InChI=1/C16H16N4O4/c1-18-14-13(15(22)19(2)16(18)23)20(10-17-14)8-12(21)24-9-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.18388 kcal/mol

Physical Properties
Molecular Weight: 328.328 g/mol	logS: -2.8644	SlogP: 1.8011	Reactive groups: 1

Topological Properties
Globularity: 0.0332252	Sterimol/B1: 2.56372	Sterimol/B2: 3.79699	Sterimol/B3: 4.07602
Sterimol/B4: 6.22944	Sterimol/L: 17.6926

Surface and Volume Properties
Accessible surface: 577.958	Positive charged surface: 406.485	Negative charged surface: 171.473	Volume: 298.625
Hydrophobic surface: 453.862	Hydrophilic surface: 124.096

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.