MMsINC Database Search


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MMsINC code: MMs02658237

Type: Neutral
Formula: C₁₂H₁₀N₂O₃

SMILES:

O(Cc1ncccc1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C12H10N2O3/c15-14(16)11-4-6-12(7-5-11)17-9-10-3-1-2-8-13-10/h1-8H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.156 kcal/mol

Physical Properties
Molecular Weight: 230.223 g/mol	logS: -2.88817	SlogP: 2.8352	Reactive groups: 0

Topological Properties
Globularity: 0.00440552	Sterimol/B1: 2.37203	Sterimol/B2: 2.37806	Sterimol/B3: 2.64329
Sterimol/B4: 4.83461	Sterimol/L: 15.5426

Surface and Volume Properties
Accessible surface: 440.627	Positive charged surface: 230.278	Negative charged surface: 210.349	Volume: 211
Hydrophobic surface: 339.512	Hydrophilic surface: 101.115

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.