MMsINC Database Search


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MMsINC code: MMs02632484

Type: Neutral
Formula: C₁₇H₁₅N₃O₄

SMILES:

O(C)c1cc(C(=O)NN2C(=Nc3c(cccc3)C2=O)C)c(O)cc1

InChI:

InChI=1/C17H15N3O4/c1-10-18-14-6-4-3-5-12(14)17(23)20(10)19-16(22)13-9-11(24-2)7-8-15(13)21/h3-9,21H,1-2H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7916 kcal/mol

Physical Properties
Molecular Weight: 325.324 g/mol	logS: -3.83364	SlogP: 2.2515	Reactive groups: 0

Topological Properties
Globularity: 0.0696281	Sterimol/B1: 2.23111	Sterimol/B2: 2.67697	Sterimol/B3: 4.75678
Sterimol/B4: 6.94948	Sterimol/L: 17.1755

Surface and Volume Properties
Accessible surface: 554.264	Positive charged surface: 342.511	Negative charged surface: 211.752	Volume: 294.75
Hydrophobic surface: 428.594	Hydrophilic surface: 125.67

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.