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PUBCHEM-ZINC00332981

MMsINC code: MMs02657043

Type: Ionized
Formula: C₉H₅N₂O₂-

SMILES:

O=C([O-])c1c2cccnc2ncc1

InChI:

InChI=1/C9H6N2O2/c12-9(13)7-3-5-11-8-6(7)2-1-4-10-8/h1-5H,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.2022 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 173.151 g/mol	logS: -2.65475	SlogP: -0.0067	Reactive groups: 0

Topological Properties
Globularity: 0.0114005	Sterimol/B1: 2.40309	Sterimol/B2: 2.5741	Sterimol/B3: 3.92213
Sterimol/B4: 4.80895	Sterimol/L: 9.97552

Surface and Volume Properties
Accessible surface: 328.734	Positive charged surface: 176.575	Negative charged surface: 147.437	Volume: 153.625
Hydrophobic surface: 203.784	Hydrophilic surface: 124.95

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs02657042
PUBCHEM-ZINC00332981