MMsINC Database Search


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MMsINC code: MMs01664740

Type: Neutral
Formula: C₁₅H₁₃N₃O₅

SMILES:

O(c1ccccc1NC(=O)C)c1ccc(cc1[N+](=O)[O-])C(=O)N

InChI:

InChI=1/C15H13N3O5/c1-9(19)17-11-4-2-3-5-13(11)23-14-7-6-10(15(16)20)8-12(14)18(21)22/h2-8H,1H3,(H2,16,20)(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.3275 kcal/mol

Physical Properties
Molecular Weight: 315.285 g/mol	logS: -4.41939	SlogP: 2.4444	Reactive groups: 0

Topological Properties
Globularity: 0.294594	Sterimol/B1: 2.29374	Sterimol/B2: 4.68652	Sterimol/B3: 4.91191
Sterimol/B4: 8.4954	Sterimol/L: 13.3032

Surface and Volume Properties
Accessible surface: 516.412	Positive charged surface: 262.664	Negative charged surface: 253.749	Volume: 273.375
Hydrophobic surface: 297.872	Hydrophilic surface: 218.54

Pharmacophoric Properties
Hydrogen bond donors: 2	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.