MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00049583

Type: Neutral
Formula: C₇H₆N₂O₂

SMILES:

O=C(\C=N/O)c1cccnc1

InChI:

InChI=1/C7H6N2O2/c10-7(5-9-11)6-2-1-3-8-4-6/h1-5,11H/b9-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.10487e+08 kcal/mol

Physical Properties
Molecular Weight: 150.137 g/mol	logS: -0.27942	SlogP: 0.7243	Reactive groups: 0

Topological Properties
Globularity: 1.46966e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09785	Sterimol/B3: 3.2367
Sterimol/B4: 4.02144	Sterimol/L: 11.9663

Surface and Volume Properties
Accessible surface: 325.747	Positive charged surface: 202.32	Negative charged surface: 123.427	Volume: 138.375
Hydrophobic surface: 171.288	Hydrophilic surface: 154.459

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.