MMsINC Database Search


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MMsINC code: MMs00809795

Type: Neutral
Formula: C₂₃H₁₇N₃O₄

SMILES:

O(C)c1ccccc1-c1nc2c(cccc2)c(c1)C(=O)Nc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C23H17N3O4/c1-30-22-9-5-3-7-18(22)21-14-19(17-6-2-4-8-20(17)25-21)23(27)24-15-10-12-16(13-11-15)26(28)29/h2-14H,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.94 kcal/mol

Physical Properties
Molecular Weight: 399.406 g/mol	logS: -7.1792	SlogP: 5.0709	Reactive groups: 0

Topological Properties
Globularity: 0.0104113	Sterimol/B1: 2.66261	Sterimol/B2: 2.80818	Sterimol/B3: 6.29212
Sterimol/B4: 6.92269	Sterimol/L: 18.5618

Surface and Volume Properties
Accessible surface: 649.955	Positive charged surface: 337.156	Negative charged surface: 300.852	Volume: 364.5
Hydrophobic surface: 521.859	Hydrophilic surface: 128.096

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.