MMsINC Database Search


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

MMsINC code: MMs00279600

Type: Neutral
Formula: C₁₁H₁₄N₆O

SMILES:

O(CC=C)c1ccc(cc1)CNn1nnnc1N

InChI:

InChI=1/C11H14N6O/c1-2-7-18-10-5-3-9(4-6-10)8-13-17-11(12)14-15-16-17/h2-6,13H,1,7-8H2,(H2,12,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1216 kcal/mol

Physical Properties
Molecular Weight: 246.274 g/mol	logS: -1.56389	SlogP: 0.8302	Reactive groups: 0

Topological Properties
Globularity: 0.0609479	Sterimol/B1: 2.98798	Sterimol/B2: 3.4338	Sterimol/B3: 3.86112
Sterimol/B4: 4.1413	Sterimol/L: 17.1859

Surface and Volume Properties
Accessible surface: 491.995	Positive charged surface: 276.768	Negative charged surface: 181.62	Volume: 232.875
Hydrophobic surface: 277.318	Hydrophilic surface: 214.677

Pharmacophoric Properties
Hydrogen bond donors: 2	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.