MMsINC Database Search


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MMsINC code: MMs00284890

Type: Neutral
Formula: C₁₇H₁₆N₄O₄

SMILES:

O(C(=O)c1ccc(cc1)\C=N\NC(=O)C(=O)NCc1cccnc1)C

InChI:

InChI=1/C17H16N4O4/c1-25-17(24)14-6-4-12(5-7-14)11-20-21-16(23)15(22)19-10-13-3-2-8-18-9-13/h2-9,11H,10H2,1H3,(H,19,22)(H,21,23)/b20-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6906 kcal/mol

Physical Properties
Molecular Weight: 340.339 g/mol	logS: -2.83431	SlogP: 0.9011	Reactive groups: 0

Topological Properties
Globularity: 0.0155163	Sterimol/B1: 2.57395	Sterimol/B2: 3.54774	Sterimol/B3: 3.68641
Sterimol/B4: 6.88154	Sterimol/L: 21.0645

Surface and Volume Properties
Accessible surface: 638.238	Positive charged surface: 428.928	Negative charged surface: 209.31	Volume: 313.875
Hydrophobic surface: 440.597	Hydrophilic surface: 197.641

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.