MMsINC Database Search


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

MMsINC code: MMs02316761

Type: Neutral
Formula: C₇H₉N₃O

SMILES:

O=C(Nc1ccc(N)cc1)N

InChI:

InChI=1/C7H9N3O/c8-5-1-3-6(4-2-5)10-7(9)11/h1-4H,8H2,(H3,9,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.5851 kcal/mol

Physical Properties
Molecular Weight: 151.169 g/mol	logS: -1.25506	SlogP: 0.7594	Reactive groups: 0

Topological Properties
Globularity: 0.0140334	Sterimol/B1: 2.16999	Sterimol/B2: 2.49144	Sterimol/B3: 2.76941
Sterimol/B4: 5.07522	Sterimol/L: 11.5663

Surface and Volume Properties
Accessible surface: 338.038	Positive charged surface: 221.416	Negative charged surface: 116.621	Volume: 141.875
Hydrophobic surface: 149.591	Hydrophilic surface: 188.447

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 1	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.