MMsINC Database Search


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MMsINC code: MMs00602719

Type: Neutral
Formula: C₁₂H₁₂N₂O₃

SMILES:

O=Cc1c2cc([N+](=O)[O-])ccc2n(CC)c1C

InChI:

InChI=1/C12H12N2O3/c1-3-13-8(2)11(7-15)10-6-9(14(16)17)4-5-12(10)13/h4-7H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6147 kcal/mol

Physical Properties
Molecular Weight: 232.239 g/mol	logS: -3.00573	SlogP: 2.95672	Reactive groups: 1

Topological Properties
Globularity: 0.0524221	Sterimol/B1: 2.06271	Sterimol/B2: 2.29457	Sterimol/B3: 3.57782
Sterimol/B4: 7.38118	Sterimol/L: 12.0295

Surface and Volume Properties
Accessible surface: 420.601	Positive charged surface: 211.449	Negative charged surface: 203.932	Volume: 213.125
Hydrophobic surface: 256.856	Hydrophilic surface: 163.745

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.