MMsINC Database Search


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MMsINC code: MMs00622870

Type: Neutral
Formula: C₁₄H₁₀N₂O₄

SMILES:

o1c2cc([N+](=O)[O-])ccc2nc1-c1ccc(OC)cc1

InChI:

InChI=1/C14H10N2O4/c1-19-11-5-2-9(3-6-11)14-15-12-7-4-10(16(17)18)8-13(12)20-14/h2-8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.625 kcal/mol

Physical Properties
Molecular Weight: 270.244 g/mol	logS: -5.54116	SlogP: 3.4116	Reactive groups: 0

Topological Properties
Globularity: 0.00303794	Sterimol/B1: 2.37437	Sterimol/B2: 2.37476	Sterimol/B3: 3.51536
Sterimol/B4: 4.95591	Sterimol/L: 17.4315

Surface and Volume Properties
Accessible surface: 489.807	Positive charged surface: 265.313	Negative charged surface: 224.495	Volume: 237.125
Hydrophobic surface: 355.983	Hydrophilic surface: 133.824

Pharmacophoric Properties
Hydrogen bond donors: 0	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.