MMsINC Database Search


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

MMsINC code: MMs00109662

Type: Neutral
Formula: C₇H₇N₃O₂

SMILES:

O=C(N)c1ccc(nc1)\C=N\O

InChI:

InChI=1/C7H7N3O2/c8-7(11)5-1-2-6(4-10-12)9-3-5/h1-4,12H,(H2,8,11)/b10-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6631 kcal/mol

Physical Properties
Molecular Weight: 165.152 g/mol	logS: -0.35311	SlogP: -0.0114	Reactive groups: 0

Topological Properties
Globularity: 1.01195e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09853	Sterimol/B3: 2.43876
Sterimol/B4: 4.85585	Sterimol/L: 12.4216

Surface and Volume Properties
Accessible surface: 341.604	Positive charged surface: 213.769	Negative charged surface: 127.835	Volume: 146.75
Hydrophobic surface: 123.295	Hydrophilic surface: 218.309

Pharmacophoric Properties
Hydrogen bond donors: 2	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.