MMsINC Database Search


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MMsINC code: MMs00539429

Type: Neutral
Formula: C₁₄H₁₂N₂O₅

SMILES:

OC(Cc1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C14H12N2O5/c17-14(11-3-7-13(8-4-11)16(20)21)9-10-1-5-12(6-2-10)15(18)19/h1-8,14,17H,9H2/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4476 kcal/mol

Physical Properties
Molecular Weight: 288.259 g/mol	logS: -4.56573	SlogP: 2.87457	Reactive groups: 0

Topological Properties
Globularity: 0.0234836	Sterimol/B1: 2.37134	Sterimol/B2: 2.5093	Sterimol/B3: 3.6137
Sterimol/B4: 4.83212	Sterimol/L: 16.9551

Surface and Volume Properties
Accessible surface: 493.589	Positive charged surface: 195.034	Negative charged surface: 298.555	Volume: 250.125
Hydrophobic surface: 295.355	Hydrophilic surface: 198.234

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.