MMsINC Database Search


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

MMsINC code: MMs02815698

Type: Neutral
Formula: C₁₂H₁₄N₄O

SMILES:

O=C(NCc1ccccc1)c1n(cnc1N)C

InChI:

InChI=1/C12H14N4O/c1-16-8-15-11(13)10(16)12(17)14-7-9-5-3-2-4-6-9/h2-6,8H,7,13H2,1H3,(H,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.30494 kcal/mol

Physical Properties
Molecular Weight: 230.271 g/mol	logS: -1.9822	SlogP: 1.5579	Reactive groups: 0

Topological Properties
Globularity: 0.0981094	Sterimol/B1: 2.05405	Sterimol/B2: 3.23308	Sterimol/B3: 3.88011
Sterimol/B4: 6.92775	Sterimol/L: 13.3712

Surface and Volume Properties
Accessible surface: 467.523	Positive charged surface: 321.67	Negative charged surface: 145.853	Volume: 227.75
Hydrophobic surface: 331.342	Hydrophilic surface: 136.181

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