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MMsINC code: MMs01988750

Type: Neutral
Formula: C₉H₈N₂O₃

SMILES:

O=C1Nc2cc(ccc2NC1)C(O)=O

InChI:

InChI=1/C9H8N2O3/c12-8-4-10-6-2-1-5(9(13)14)3-7(6)11-8/h1-3,10H,4H2,(H,11,12)(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8251 kcal/mol

Physical Properties
Molecular Weight: 192.174 g/mol	logS: -1.50167	SlogP: 0.7488	Reactive groups: 0

Topological Properties
Globularity: 0.0199283	Sterimol/B1: 2.22799	Sterimol/B2: 2.9592	Sterimol/B3: 2.99065
Sterimol/B4: 4.98889	Sterimol/L: 12.045

Surface and Volume Properties
Accessible surface: 361.972	Positive charged surface: 226.675	Negative charged surface: 135.298	Volume: 166
Hydrophobic surface: 156.156	Hydrophilic surface: 205.816

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs01988751
IFLAB-ZINC02454565