MMsINC Database Search


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

MMsINC code: MMs00523475

Type: Neutral
Formula: C₁₁H₁₀N₆

SMILES:

n1cnc2n(nnc2c1N)Cc1ccccc1

InChI:

InChI=1/C11H10N6/c12-10-9-11(14-7-13-10)17(16-15-9)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6679 kcal/mol

Physical Properties
Molecular Weight: 226.243 g/mol	logS: -2.51807	SlogP: 1.1182	Reactive groups: 0

Topological Properties
Globularity: 0.128178	Sterimol/B1: 2.19389	Sterimol/B2: 3.97467	Sterimol/B3: 4.55908
Sterimol/B4: 4.98514	Sterimol/L: 12.7591

Surface and Volume Properties
Accessible surface: 427.523	Positive charged surface: 267.561	Negative charged surface: 159.962	Volume: 210.75
Hydrophobic surface: 236.864	Hydrophilic surface: 190.659

Pharmacophoric Properties
Hydrogen bond donors: 1	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.