MMsINC Database Search


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MMsINC code: MMs02361605

Type: Neutral
Formula: C₁₃H₁₂N₂O₃

SMILES:

O(Cc1ccc([N+](=O)[O-])cc1)c1cc(N)ccc1

InChI:

InChI=1/C13H12N2O3/c14-11-2-1-3-13(8-11)18-9-10-4-6-12(7-5-10)15(16)17/h1-8H,9,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2754 kcal/mol

Physical Properties
Molecular Weight: 244.25 g/mol	logS: -3.71427	SlogP: 3.0224	Reactive groups: 0

Topological Properties
Globularity: 0.0643893	Sterimol/B1: 2.49752	Sterimol/B2: 3.6165	Sterimol/B3: 3.61939
Sterimol/B4: 5.65913	Sterimol/L: 15.4868

Surface and Volume Properties
Accessible surface: 470.633	Positive charged surface: 240.997	Negative charged surface: 229.636	Volume: 225.375
Hydrophobic surface: 316.141	Hydrophilic surface: 154.492

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.