MMsINC Database Search


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

MMsINC code: MMs00398137

Type: Ionized
Formula: C₁₀H₁₂N₅O-

SMILES:

O(CC)c1ccccc1CNc1nnn[n-]1

InChI:

InChI=1/C10H12N5O/c1-2-16-9-6-4-3-5-8(9)7-11-10-12-14-15-13-10/h3-6H,2,7H2,1H3,(H-,11,12,13,14,15)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.51738 kcal/mol

Physical Properties
Molecular Weight: 218.24 g/mol	logS: -1.90354	SlogP: 1.106	Reactive groups: 0

Topological Properties
Globularity: 0.0786652	Sterimol/B1: 2.08404	Sterimol/B2: 2.96127	Sterimol/B3: 3.559
Sterimol/B4: 8.92689	Sterimol/L: 12.0891

Surface and Volume Properties
Accessible surface: 444.477	Positive charged surface: 240.708	Negative charged surface: 203.769	Volume: 208.5
Hydrophobic surface: 270.28	Hydrophilic surface: 174.197

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	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:

Parent related molecule:

MMs00398136
ASINEX-ZINC04897485