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PUBCHEM-ZINC02584046

MMsINC code: MMs02904487

Type: Ionized
Formula: C₆H₅N₂O₂-

SMILES:

O=C([O-])c1ncc(N)cc1

InChI:

InChI=1/C6H6N2O2/c7-4-1-2-5(6(9)10)8-3-4/h1-3H,7H2,(H,9,10)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1764 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 137.118 g/mol	logS: -0.23039	SlogP: -0.9727	Reactive groups: 0

Topological Properties
Globularity: 1.24238e-08	Sterimol/B1: 2.09723	Sterimol/B2: 2.0975	Sterimol/B3: 2.46104
Sterimol/B4: 4.79644	Sterimol/L: 10.0773

Surface and Volume Properties
Accessible surface: 298.123	Positive charged surface: 168.271	Negative charged surface: 129.851	Volume: 121.375
Hydrophobic surface: 127.122	Hydrophilic surface: 171.001

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

MMs02904486
PUBCHEM-ZINC02584046