MMsINC Database Search


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

MMsINC code: MMs02137679

Type: Neutral
Formula: C₁₀H₉N₃O

SMILES:

O\N=C\c1nc([nH]c1)-c1ccccc1

InChI:

InChI=1/C10H9N3O/c14-12-7-9-6-11-10(13-9)8-4-2-1-3-5-8/h1-7,14H,(H,11,13)/b12-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2652 kcal/mol

Physical Properties
Molecular Weight: 187.202 g/mol	logS: -2.64901	SlogP: 1.8848	Reactive groups: 0

Topological Properties
Globularity: 2.34002e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09882	Sterimol/B3: 3.46139
Sterimol/B4: 5.01207	Sterimol/L: 13.466

Surface and Volume Properties
Accessible surface: 399.798	Positive charged surface: 230.588	Negative charged surface: 169.211	Volume: 179.5
Hydrophobic surface: 249.171	Hydrophilic surface: 150.627

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.