MMsINC Database Search


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

MMsINC code: MMs02656732

Type: Neutral
Formula: C₁₂H₁₄N₄

SMILES:

n1c(ncc(N(C)C)c1N)-c1ccccc1

InChI:

InChI=1/C12H14N4/c1-16(2)10-8-14-12(15-11(10)13)9-6-4-3-5-7-9/h3-8H,1-2H3,(H2,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.064 kcal/mol

Physical Properties
Molecular Weight: 214.272 g/mol	logS: -2.93295	SlogP: 1.7918	Reactive groups: 0

Topological Properties
Globularity: 0.0513531	Sterimol/B1: 2.38445	Sterimol/B2: 3.2808	Sterimol/B3: 4.76377
Sterimol/B4: 5.15141	Sterimol/L: 14.018

Surface and Volume Properties
Accessible surface: 447.067	Positive charged surface: 329.132	Negative charged surface: 112.348	Volume: 220.375
Hydrophobic surface: 358.075	Hydrophilic surface: 88.992

Pharmacophoric Properties
Hydrogen bond donors: 1	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.