MMsINC Database Search


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MMsINC code: MMs00681141

Type: Neutral
Formula: C₂₁H₁₆N₄O₄

SMILES:

O(C)c1ccc(cc1)-c1nn(cc1C=C1C(=O)NC(=O)NC1=O)-c1ccccc1

InChI:

InChI=1/C21H16N4O4/c1-29-16-9-7-13(8-10-16)18-14(11-17-19(26)22-21(28)23-20(17)27)12-25(24-18)15-5-3-2-4-6-15/h2-12H,1H3,(H2,22,23,26,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5035 kcal/mol

Physical Properties
Molecular Weight: 388.383 g/mol	logS: -5.41057	SlogP: 2.2973	Reactive groups: 0

Topological Properties
Globularity: 0.0415195	Sterimol/B1: 2.56792	Sterimol/B2: 4.09139	Sterimol/B3: 4.27044
Sterimol/B4: 9.53096	Sterimol/L: 17.3793

Surface and Volume Properties
Accessible surface: 630.388	Positive charged surface: 361.156	Negative charged surface: 269.232	Volume: 348.875
Hydrophobic surface: 417.921	Hydrophilic surface: 212.467

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.