MMsINC Database Search


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

MMsINC code: MMs00884894

Type: Neutral
Formula: C₁₁H₁₁N₅O

SMILES:

O=C1n2nc(nc2NC(C1)c1ccccc1)N

InChI:

InChI=1/C11H11N5O/c12-10-14-11-13-8(6-9(17)16(11)15-10)7-4-2-1-3-5-7/h1-5,8H,6H2,(H3,12,13,14,15)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6971 kcal/mol

Physical Properties
Molecular Weight: 229.243 g/mol	logS: -2.78418	SlogP: 1.1529	Reactive groups: 0

Topological Properties
Globularity: 0.150501	Sterimol/B1: 2.40569	Sterimol/B2: 3.83432	Sterimol/B3: 4.17189
Sterimol/B4: 6.7921	Sterimol/L: 12.3992

Surface and Volume Properties
Accessible surface: 416.966	Positive charged surface: 246.375	Negative charged surface: 170.591	Volume: 204.5
Hydrophobic surface: 218.326	Hydrophilic surface: 198.64

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

Ions/Tautomers related molecules: no related molecules available.