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PUBCHEM-ZINC02584046

MMsINC code: MMs02904486

Type: Neutral
Formula: C₆H₆N₂O₂

SMILES:

OC(=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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2087 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 138.126 g/mol	logS: 0.03006	SlogP: 0.362	Reactive groups: 0

Topological Properties
Globularity: 1.72852e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09861	Sterimol/B3: 2.50562
Sterimol/B4: 4.85941	Sterimol/L: 10.5175

Surface and Volume Properties
Accessible surface: 299.677	Positive charged surface: 194.02	Negative charged surface: 105.657	Volume: 123.125
Hydrophobic surface: 120.847	Hydrophilic surface: 178.83

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02904487
PUBCHEM-ZINC02584046