MMsINC Database Search


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MMsINC code: MMs03624446

Type: Neutral
Formula: C₂₃H₁₃N₃O₄

SMILES:

O(C(=O)c1ccc(N2C(=O)c3c(cccc3)C2=O)cc1)c1cc2nccnc2cc1

InChI:

InChI=1/C23H13N3O4/c27-21-17-3-1-2-4-18(17)22(28)26(21)15-7-5-14(6-8-15)23(29)30-16-9-10-19-20(13-16)25-12-11-24-19/h1-13H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.236 kcal/mol

Physical Properties
Molecular Weight: 395.374 g/mol	logS: -5.17185	SlogP: 3.6496	Reactive groups: 0

Topological Properties
Globularity: 0.0256069	Sterimol/B1: 3.04723	Sterimol/B2: 3.79212	Sterimol/B3: 3.85728
Sterimol/B4: 5.04267	Sterimol/L: 22.1058

Surface and Volume Properties
Accessible surface: 646.427	Positive charged surface: 365.896	Negative charged surface: 280.531	Volume: 351.125
Hydrophobic surface: 502.504	Hydrophilic surface: 143.923

Pharmacophoric Properties
Hydrogen bond donors: 0	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.