MMsINC Database Search


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MMsINC code: MMs03771240

Type: Neutral
Formula: C₂₁H₁₇N₃O₄

SMILES:

Oc1ccccc1C(=O)N=Nc1ccc(NOC(=O)c2ccc(cc2)C)cc1

InChI:

InChI=1/C21H17N3O4/c1-14-6-8-15(9-7-14)21(27)28-24-17-12-10-16(11-13-17)22-23-20(26)18-4-2-3-5-19(18)25/h2-13,24-25H,1H3/b23-22+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.14 kcal/mol

Physical Properties
Molecular Weight: 375.384 g/mol	logS: -5.62388	SlogP: 4.80862	Reactive groups: 0

Topological Properties
Globularity: 0.00169595	Sterimol/B1: 2.0901	Sterimol/B2: 2.51027	Sterimol/B3: 2.54337
Sterimol/B4: 8.92517	Sterimol/L: 20.4864

Surface and Volume Properties
Accessible surface: 661.544	Positive charged surface: 346.553	Negative charged surface: 314.99	Volume: 349.5
Hydrophobic surface: 522.119	Hydrophilic surface: 139.425

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.