MMsINC Database Search


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MMsINC code: MMs02370034

Type: Neutral
Formula: C₁₅H₁₄N₂O₃

SMILES:

O=C1NC(C([N+](=O)[O-])CC1)c1cc2c(cc1)cccc2

InChI:

InChI=1/C15H14N2O3/c18-14-8-7-13(17(19)20)15(16-14)12-6-5-10-3-1-2-4-11(10)9-12/h1-6,9,13,15H,7-8H2,(H,16,18)/t13-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2946 kcal/mol

Physical Properties
Molecular Weight: 270.288 g/mol	logS: -4.40213	SlogP: 2.5317	Reactive groups: 1

Topological Properties
Globularity: 0.0803764	Sterimol/B1: 3.38646	Sterimol/B2: 3.73622	Sterimol/B3: 3.89487
Sterimol/B4: 5.05065	Sterimol/L: 14.1665

Surface and Volume Properties
Accessible surface: 472.766	Positive charged surface: 231.638	Negative charged surface: 230.87	Volume: 247.875
Hydrophobic surface: 340.597	Hydrophilic surface: 132.169

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.