MMsINC Database Search


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

MMsINC code: MMs01231804

Type: Neutral
Formula: C₈H₇N₃O

SMILES:

O=C1N(N)C=Nc2c1cccc2

InChI:

InChI=1/C8H7N3O/c9-11-5-10-7-4-2-1-3-6(7)8(11)12/h1-5H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5112 kcal/mol

Physical Properties
Molecular Weight: 161.164 g/mol	logS: -2.06766	SlogP: 0.6759	Reactive groups: 0

Topological Properties
Globularity: 0.00438879	Sterimol/B1: 2.13471	Sterimol/B2: 2.15472	Sterimol/B3: 3.06318
Sterimol/B4: 4.8	Sterimol/L: 10.7641

Surface and Volume Properties
Accessible surface: 328.875	Positive charged surface: 196.708	Negative charged surface: 132.167	Volume: 147.375
Hydrophobic surface: 185.996	Hydrophilic surface: 142.879

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.