MMsINC Database Search


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MMsINC code: MMs02219780

Type: Neutral
Formula: C₁₃H₁₂N₂O₃

SMILES:

O=[N+]([O-])c1ccc(cc1)-c1cc([n+]([O-])c(c1)C)C

InChI:

InChI=1/C13H12N2O3/c1-9-7-12(8-10(2)14(9)16)11-3-5-13(6-4-11)15(17)18/h3-8H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0476 kcal/mol

Physical Properties
Molecular Weight: 244.25 g/mol	logS: -4.30342	SlogP: 2.51204	Reactive groups: 0

Topological Properties
Globularity: 0.0100732	Sterimol/B1: 2.25853	Sterimol/B2: 2.51067	Sterimol/B3: 2.51205
Sterimol/B4: 7.14078	Sterimol/L: 14.1143

Surface and Volume Properties
Accessible surface: 446.716	Positive charged surface: 187.785	Negative charged surface: 247.748	Volume: 226.625
Hydrophobic surface: 337.187	Hydrophilic surface: 109.529

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.