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ACROSORGANICS-ZINC00967308

MMsINC code: MMs00008310

Type: Neutral
Formula: C₆H₆N₂O₂

SMILES:

OC(=O)c1cc(N)cnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.2351 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 138.126 g/mol	logS: 0.18298	SlogP: 0.362	Reactive groups: 0

Topological Properties
Globularity: 2.25923e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09843	Sterimol/B3: 2.81397
Sterimol/B4: 4.61242	Sterimol/L: 10.3406

Surface and Volume Properties
Accessible surface: 298.088	Positive charged surface: 209.364	Negative charged surface: 88.724	Volume: 121
Hydrophobic surface: 124.386	Hydrophilic surface: 173.702

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

MMs00008311
ACROSORGANICS-ZINC00967308