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MMsINC code: MMs00045017

Type: Ionized
Formula: C₈H₅N₂O₂-

SMILES:

O=C([O-])c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C8H6N2O2/c11-8(12)7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H,9,10)(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.883 kcal/mol

Physical Properties
Molecular Weight: 161.14 g/mol	logS: -1.86625	SlogP: -0.0736	Reactive groups: 0

Topological Properties
Globularity: 1.12526e-08	Sterimol/B1: 2.09747	Sterimol/B2: 2.09758	Sterimol/B3: 3.24353
Sterimol/B4: 4.73436	Sterimol/L: 10.8324

Surface and Volume Properties
Accessible surface: 330.721	Positive charged surface: 142.988	Negative charged surface: 187.733	Volume: 140.5
Hydrophobic surface: 188.537	Hydrophilic surface: 142.184

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00045016
APOLLO-ZINC00158649