MMsINC Database Search


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

MMsINC code: MMs03448757

Type: Neutral
Formula: C₈H₁₁N₅O

SMILES:

OCC(n1c2ncnc(N)c2nc1)C

InChI:

InChI=1/C8H11N5O/c1-5(2-14)13-4-12-6-7(9)10-3-11-8(6)13/h3-5,14H,2H2,1H3,(H2,9,10,11)/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.5864 kcal/mol

Physical Properties
Molecular Weight: 193.21 g/mol	logS: -1.52276	SlogP: 0.0573	Reactive groups: 0

Topological Properties
Globularity: 0.119144	Sterimol/B1: 2.36114	Sterimol/B2: 3.67502	Sterimol/B3: 4.77452
Sterimol/B4: 4.87713	Sterimol/L: 12.0972

Surface and Volume Properties
Accessible surface: 386.832	Positive charged surface: 300.746	Negative charged surface: 86.0863	Volume: 177.375
Hydrophobic surface: 158.41	Hydrophilic surface: 228.422

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.