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MMsINC code: MMs02261563

Type: Neutral
Formula: C₉H₆N₂O₃

SMILES:

O=C1NC(=Nc2c1cccc2)C(O)=O

InChI:

InChI=1/C9H6N2O3/c12-8-5-3-1-2-4-6(5)10-7(11-8)9(13)14/h1-4H,(H,13,14)(H,10,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.088 kcal/mol

Physical Properties
Molecular Weight: 190.158 g/mol	logS: -2.18729	SlogP: 0.5446	Reactive groups: 0

Topological Properties
Globularity: 1.0064e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09904	Sterimol/B3: 4.16321
Sterimol/B4: 4.70348	Sterimol/L: 11.5008

Surface and Volume Properties
Accessible surface: 356.835	Positive charged surface: 188.738	Negative charged surface: 168.096	Volume: 161.5
Hydrophobic surface: 169.107	Hydrophilic surface: 187.728

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs02261564
NCID-ZINC01610722