MMsINC Database Search


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

MMsINC code: MMs00548068

Type: Tautomer
Formula: C₁₁H₁₄N₄

SMILES:

n1ccccc1-n1ncc(C(N)C)c1C

InChI:

InChI=1/C11H14N4/c1-8(12)10-7-14-15(9(10)2)11-5-3-4-6-13-11/h3-8H,12H2,1-2H3/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4821 kcal/mol

Physical Properties
Molecular Weight: 202.261 g/mol	logS: -0.89743	SlogP: 1.69092	Reactive groups: 0

Topological Properties
Globularity: 0.0546935	Sterimol/B1: 1.98321	Sterimol/B2: 2.90131	Sterimol/B3: 3.221
Sterimol/B4: 5.81649	Sterimol/L: 13.2759

Surface and Volume Properties
Accessible surface: 417.704	Positive charged surface: 285.416	Negative charged surface: 132.287	Volume: 207.75
Hydrophobic surface: 312.283	Hydrophilic surface: 105.421

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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:

MMs00548067
CHEMBLOCK-ZINC04343455