MMsINC Database Search


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

MMsINC code: MMs03548017

Type: Neutral
Formula: C₈H₁₃N₃O₃

SMILES:

O=C1N=C(N)C=CN1C(CCO)CO

InChI:

InChI=1/C8H13N3O3/c9-7-1-3-11(8(14)10-7)6(5-13)2-4-12/h1,3,6,12-13H,2,4-5H2,(H2,9,10,14)/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.9222 kcal/mol

Physical Properties
Molecular Weight: 199.21 g/mol	logS: -0.30451	SlogP: -0.9638	Reactive groups: 0

Topological Properties
Globularity: 0.224438	Sterimol/B1: 2.46069	Sterimol/B2: 4.3427	Sterimol/B3: 5.08132
Sterimol/B4: 5.3048	Sterimol/L: 10.7193

Surface and Volume Properties
Accessible surface: 388.421	Positive charged surface: 280.155	Negative charged surface: 108.265	Volume: 180.25
Hydrophobic surface: 165.617	Hydrophilic surface: 222.804

Pharmacophoric Properties
Hydrogen bond donors: 3	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.