MMsINC Database Search


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MMsINC code: MMs02161294

Type: Neutral
Formula: C₁₆H₁₃N₃O₇

SMILES:

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

InChI:

InChI=1/C16H13N3O7/c20-15(11-1-5-13(6-2-11)18(22)23)17-9-10-26-16(21)12-3-7-14(8-4-12)19(24)25/h1-8H,9-10H2,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.391 kcal/mol

Physical Properties
Molecular Weight: 359.294 g/mol	logS: -5.28754	SlogP: 2.0898	Reactive groups: 0

Topological Properties
Globularity: 0.0574533	Sterimol/B1: 2.47589	Sterimol/B2: 4.27436	Sterimol/B3: 5.11749
Sterimol/B4: 5.78521	Sterimol/L: 17.5707

Surface and Volume Properties
Accessible surface: 596.879	Positive charged surface: 265.491	Negative charged surface: 331.388	Volume: 301.125
Hydrophobic surface: 356.811	Hydrophilic surface: 240.068

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.