MMsINC Database Search


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MMsINC code: MMs02484498

Type: Neutral
Formula: C₁₄H₁₁N₃O₅

SMILES:

O=C(Nc1ccc([N+](=O)[O-])cc1-c1ccc([N+](=O)[O-])cc1)C

InChI:

InChI=1/C14H11N3O5/c1-9(18)15-14-7-6-12(17(21)22)8-13(14)10-2-4-11(5-3-10)16(19)20/h2-8H,1H3,(H,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.409 kcal/mol

Physical Properties
Molecular Weight: 301.258 g/mol	logS: -5.60117	SlogP: 3.1284	Reactive groups: 0

Topological Properties
Globularity: 0.057818	Sterimol/B1: 2.23304	Sterimol/B2: 2.56842	Sterimol/B3: 3.28687
Sterimol/B4: 10.1518	Sterimol/L: 14.0347

Surface and Volume Properties
Accessible surface: 495.368	Positive charged surface: 198.033	Negative charged surface: 293.952	Volume: 256.375
Hydrophobic surface: 294.974	Hydrophilic surface: 200.394

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