MMsINC Database Search


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

MMsINC code: MMs02255903

Type: Neutral
Formula: C₈H₉N₃O₂

SMILES:

O=C(N)c1ccc(NC(=O)N)cc1

InChI:

InChI=1/C8H9N3O2/c9-7(12)5-1-3-6(4-2-5)11-8(10)13/h1-4H,(H2,9,12)(H3,10,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.3731 kcal/mol

Physical Properties
Molecular Weight: 179.179 g/mol	logS: -1.7863	SlogP: 0.2761	Reactive groups: 0

Topological Properties
Globularity: 0.0117747	Sterimol/B1: 2.17952	Sterimol/B2: 2.50958	Sterimol/B3: 2.66893
Sterimol/B4: 5.14678	Sterimol/L: 12.822

Surface and Volume Properties
Accessible surface: 357.981	Positive charged surface: 219.324	Negative charged surface: 138.656	Volume: 158.75
Hydrophobic surface: 130.781	Hydrophilic surface: 227.2

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.