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MMsINC code: MMs01915118

Type: Tautomer
Formula: C₂₀H₂₀N₄O₄

SMILES:

O(C)c1ccc(N2C(=O)\C(=C(\NCc3cccnc3)/CC)\C(=O)NC2=O)cc1

InChI:

InChI=1/C20H20N4O4/c1-3-16(22-12-13-5-4-10-21-11-13)17-18(25)23-20(27)24(19(17)26)14-6-8-15(28-2)9-7-14/h4-11,22H,3,12H2,1-2H3,(H,23,25,27)/b17-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7213 kcal/mol

Physical Properties
Molecular Weight: 380.404 g/mol	logS: -3.36283	SlogP: 2.3933	Reactive groups: 0

Topological Properties
Globularity: 0.0805097	Sterimol/B1: 3.36665	Sterimol/B2: 3.37536	Sterimol/B3: 4.26997
Sterimol/B4: 10.0637	Sterimol/L: 15.154

Surface and Volume Properties
Accessible surface: 637.15	Positive charged surface: 429.001	Negative charged surface: 208.149	Volume: 351
Hydrophobic surface: 469.635	Hydrophilic surface: 167.515

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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Parent related molecule:

MMs01915117
IBS-ZINC05026775