MMsINC Database Search


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MMsINC code: MMs00287135

Type: Neutral
Formula: C₂₀H₁₃N₃O₇

SMILES:

O(C(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(NC(=O)c2ccc([N+](=O)[O-]
)cc2)cc1

InChI:

InChI=1/C20H13N3O7/c24-19(13-1-7-16(8-2-13)22(26)27)21-15-5-11-18(12-6-15)30-20(25)14-3-9-17(10-4-14)23(28)29/h1-12H,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.49 kcal/mol

Physical Properties
Molecular Weight: 407.338 g/mol	logS: -7.04939	SlogP: 3.9745	Reactive groups: 0

Topological Properties
Globularity: 0.0275625	Sterimol/B1: 2.43156	Sterimol/B2: 3.28741	Sterimol/B3: 3.88118
Sterimol/B4: 5.45915	Sterimol/L: 23.1144

Surface and Volume Properties
Accessible surface: 652.467	Positive charged surface: 266.766	Negative charged surface: 385.701	Volume: 343
Hydrophobic surface: 421.604	Hydrophilic surface: 230.863

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.