MMsINC Database Search


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MMsINC code: MMs02388712

Type: Neutral
Formula: C₁₄H₁₀N₂O₆

SMILES:

O(c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1cc(ccc1)C(=O)C

InChI:

InChI=1/C14H10N2O6/c1-9(17)10-3-2-4-12(7-10)22-14-6-5-11(15(18)19)8-13(14)16(20)21/h2-8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.8946 kcal/mol

Physical Properties
Molecular Weight: 302.242 g/mol	logS: -5.06032	SlogP: 3.4979	Reactive groups: 0

Topological Properties
Globularity: 0.0995471	Sterimol/B1: 3.04526	Sterimol/B2: 3.59098	Sterimol/B3: 4.43211
Sterimol/B4: 6.28574	Sterimol/L: 14.4752

Surface and Volume Properties
Accessible surface: 498.222	Positive charged surface: 200.627	Negative charged surface: 297.596	Volume: 251.625
Hydrophobic surface: 297.577	Hydrophilic surface: 200.645

Pharmacophoric Properties
Hydrogen bond donors: 0	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.