MMsINC Database Search


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MMsINC code: MMs02444603

Type: Neutral
Formula: C₁₃H₁₂N₂O₃

SMILES:

Oc1ccccc1CNc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C13H12N2O3/c16-13-4-2-1-3-10(13)9-14-11-5-7-12(8-6-11)15(17)18/h1-8,14,16H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6683 kcal/mol

Physical Properties
Molecular Weight: 244.25 g/mol	logS: -3.37752	SlogP: 3.1789	Reactive groups: 0

Topological Properties
Globularity: 0.0718841	Sterimol/B1: 2.21769	Sterimol/B2: 2.55496	Sterimol/B3: 4.28247
Sterimol/B4: 4.56698	Sterimol/L: 15.6141

Surface and Volume Properties
Accessible surface: 461.767	Positive charged surface: 228.22	Negative charged surface: 233.547	Volume: 224.375
Hydrophobic surface: 324.648	Hydrophilic surface: 137.119

Pharmacophoric Properties
Hydrogen bond donors: 2	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.