MMsINC Database Search


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MMsINC code: MMs02176266

Type: Neutral
Formula: C₁₄H₁₀N₂O₅

SMILES:

Oc1ccccc1\C=C\c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]

InChI:

InChI=1/C14H10N2O5/c17-14-4-2-1-3-11(14)6-5-10-7-8-12(15(18)19)9-13(10)16(20)21/h1-9,17H/b6-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.065 kcal/mol

Physical Properties
Molecular Weight: 286.243 g/mol	logS: -4.85067	SlogP: 3.379	Reactive groups: 0

Topological Properties
Globularity: 0.00866964	Sterimol/B1: 2.15388	Sterimol/B2: 2.98587	Sterimol/B3: 3.88906
Sterimol/B4: 5.70254	Sterimol/L: 15.8055

Surface and Volume Properties
Accessible surface: 484.421	Positive charged surface: 184.93	Negative charged surface: 299.491	Volume: 242.875
Hydrophobic surface: 286.065	Hydrophilic surface: 198.356

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.