MMsINC Database Search


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

MMsINC code: MMs01576116

Type: Neutral
Formula: C₈H₉N₃O

SMILES:

O=CN\N=C(\C)/c1ncccc1

InChI:

InChI=1/C8H9N3O/c1-7(11-10-6-12)8-4-2-3-5-9-8/h2-6H,1H3,(H,10,12)/b11-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9556 kcal/mol

Physical Properties
Molecular Weight: 163.18 g/mol	logS: -0.86747	SlogP: 0.5516	Reactive groups: 0

Topological Properties
Globularity: 0.0102449	Sterimol/B1: 2.09843	Sterimol/B2: 2.10562	Sterimol/B3: 2.51213
Sterimol/B4: 5.84391	Sterimol/L: 12.7363

Surface and Volume Properties
Accessible surface: 365.034	Positive charged surface: 238.187	Negative charged surface: 126.847	Volume: 159.125
Hydrophobic surface: 248.626	Hydrophilic surface: 116.408

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.