MMsINC Database Search


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

MMsINC code: MMs02388763

Type: Neutral
Formula: C₇H₇N₅O₃

SMILES:

O=C1N(C)C(=O)N(c2nc([nH]c12)N=O)C

InChI:

InChI=1/C7H7N5O3/c1-11-4-3(8-6(9-4)10-15)5(13)12(2)7(11)14/h1-2H3,(H,8,9)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-14.863 kcal/mol

Physical Properties
Molecular Weight: 209.165 g/mol	logS: -1.853	SlogP: 0.4494	Reactive groups: 0

Topological Properties
Globularity: 0.0258552	Sterimol/B1: 2.01956	Sterimol/B2: 2.37432	Sterimol/B3: 2.51315
Sterimol/B4: 7.03801	Sterimol/L: 11.7728

Surface and Volume Properties
Accessible surface: 366.021	Positive charged surface: 229.204	Negative charged surface: 136.816	Volume: 166.125
Hydrophobic surface: 222.277	Hydrophilic surface: 143.744

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.