MMsINC Database Search


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MMsINC code: MMs00459124

Type: Neutral
Formula: C₉H₅NO₃

SMILES:

O=C1C(=O)c2c(NC1=O)cccc2

InChI:

InChI=1/C9H5NO3/c11-7-5-3-1-2-4-6(5)10-9(13)8(7)12/h1-4H,(H,10,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.5089 kcal/mol

Physical Properties
Molecular Weight: 175.143 g/mol	logS: -2.37207	SlogP: 0.3905	Reactive groups: 0

Topological Properties
Globularity: 0.0159773	Sterimol/B1: 2.42078	Sterimol/B2: 2.45328	Sterimol/B3: 3.7031
Sterimol/B4: 4.61987	Sterimol/L: 10.0451

Surface and Volume Properties
Accessible surface: 331.467	Positive charged surface: 150.556	Negative charged surface: 180.91	Volume: 148.875
Hydrophobic surface: 165.335	Hydrophilic surface: 166.132

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.