MMsINC Database Search


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MMsINC code: MMs02463505

Type: Neutral
Formula: C₁₂H₁₂N₂O₃

SMILES:

O=C1N2CCCc3cc([N+](=O)[O-])cc(CC1)c23

InChI:

InChI=1/C12H12N2O3/c15-11-4-3-9-7-10(14(16)17)6-8-2-1-5-13(11)12(8)9/h6-7H,1-5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4523 kcal/mol

Physical Properties
Molecular Weight: 232.239 g/mol	logS: -2.72264	SlogP: 1.82014	Reactive groups: 0

Topological Properties
Globularity: 0.073263	Sterimol/B1: 2.95727	Sterimol/B2: 3.00887	Sterimol/B3: 3.30983
Sterimol/B4: 6.37505	Sterimol/L: 11.6438

Surface and Volume Properties
Accessible surface: 408.196	Positive charged surface: 234.67	Negative charged surface: 173.526	Volume: 206.375
Hydrophobic surface: 286.058	Hydrophilic surface: 122.138

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.