MMsINC Database Search


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

MMsINC code: MMs02650457

Type: Neutral
Formula: C₈H₁₁N₅O₃

SMILES:

O=C1NC(=O)N(c2nc(n(c12)CCO)N)C

InChI:

InChI=1/C8H11N5O3/c1-12-5-4(6(15)11-8(12)16)13(2-3-14)7(9)10-5/h14H,2-3H2,1H3,(H2,9,10)(H,11,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-28.9781 kcal/mol

Physical Properties
Molecular Weight: 225.208 g/mol	logS: -0.9144	SlogP: -0.9764	Reactive groups: 0

Topological Properties
Globularity: 0.0623293	Sterimol/B1: 2.56121	Sterimol/B2: 3.13147	Sterimol/B3: 3.83472
Sterimol/B4: 5.43184	Sterimol/L: 12.0979

Surface and Volume Properties
Accessible surface: 401.363	Positive charged surface: 298.602	Negative charged surface: 102.761	Volume: 189.75
Hydrophobic surface: 143.388	Hydrophilic surface: 257.975

Pharmacophoric Properties
Hydrogen bond donors: 3	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.