MMsINC Database Search


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MMsINC code: MMs00895727

Type: Neutral
Formula: C₂₁H₁₇N₃O₄

SMILES:

o1cccc1CNC(=O)C1=NN(C(=O)c2c1cccc2)c1cc(OC)ccc1

InChI:

InChI=1/C21H17N3O4/c1-27-15-7-4-6-14(12-15)24-21(26)18-10-3-2-9-17(18)19(23-24)20(25)22-13-16-8-5-11-28-16/h2-12H,13H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.445 kcal/mol

Physical Properties
Molecular Weight: 375.384 g/mol	logS: -5.65174	SlogP: 3.2355	Reactive groups: 0

Topological Properties
Globularity: 0.0620567	Sterimol/B1: 2.7374	Sterimol/B2: 3.90293	Sterimol/B3: 4.56706
Sterimol/B4: 10.7124	Sterimol/L: 14.9762

Surface and Volume Properties
Accessible surface: 649.017	Positive charged surface: 380.991	Negative charged surface: 268.026	Volume: 346.75
Hydrophobic surface: 542.094	Hydrophilic surface: 106.923

Pharmacophoric Properties
Hydrogen bond donors: 1	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.