MMsINC Database Search


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

MMsINC code: MMs01341787

Type: Neutral
Formula: C₉H₉N₃O

SMILES:

O=C1NC(=Nc2c1cccc2)CN

InChI:

InChI=1/C9H9N3O/c10-5-8-11-7-4-2-1-3-6(7)9(13)12-8/h1-4H,5,10H2,(H,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.669 kcal/mol

Physical Properties
Molecular Weight: 175.191 g/mol	logS: -1.88281	SlogP: 0.4187	Reactive groups: 0

Topological Properties
Globularity: 0.0140518	Sterimol/B1: 2.29095	Sterimol/B2: 2.45823	Sterimol/B3: 3.97919
Sterimol/B4: 4.9386	Sterimol/L: 11.4815

Surface and Volume Properties
Accessible surface: 364.235	Positive charged surface: 238.327	Negative charged surface: 125.908	Volume: 164.75
Hydrophobic surface: 218.461	Hydrophilic surface: 145.774

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

MMs01341788
ENAMINE-ZINC03269732