MMsINC Database Search


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MMsINC code: MMs02299220

Type: Neutral
Formula: C₁₃H₈N₂O₃

SMILES:

O=C1Nc2c(-c3c1cc([N+](=O)[O-])cc3)cccc2

InChI:

InChI=1/C13H8N2O3/c16-13-11-7-8(15(17)18)5-6-9(11)10-3-1-2-4-12(10)14-13/h1-7H,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7065 kcal/mol

Physical Properties
Molecular Weight: 240.218 g/mol	logS: -4.92598	SlogP: 2.8275	Reactive groups: 0

Topological Properties
Globularity: 8.46454e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09872	Sterimol/B3: 2.4313
Sterimol/B4: 6.51888	Sterimol/L: 13.51

Surface and Volume Properties
Accessible surface: 411.657	Positive charged surface: 169.179	Negative charged surface: 231.407	Volume: 205.75
Hydrophobic surface: 262.824	Hydrophilic surface: 148.833

Pharmacophoric Properties
Hydrogen bond donors: 1	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.