MMsINC Database Search


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

MMsINC code: MMs03548270

Type: Neutral
Formula: C₉H₁₃N₅O₂

SMILES:

O=C1NC(=Nc2n(cnc12)CCCCO)N

InChI:

InChI=1/C9H13N5O2/c10-9-12-7-6(8(16)13-9)11-5-14(7)3-1-2-4-15/h5,15H,1-4H2,(H3,10,12,13,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.06836 kcal/mol

Physical Properties
Molecular Weight: 223.236 g/mol	logS: -1.30207	SlogP: -0.3884	Reactive groups: 0

Topological Properties
Globularity: 0.0630092	Sterimol/B1: 2.33606	Sterimol/B2: 2.95491	Sterimol/B3: 3.19133
Sterimol/B4: 7.13295	Sterimol/L: 13.5142

Surface and Volume Properties
Accessible surface: 435.602	Positive charged surface: 325.602	Negative charged surface: 110	Volume: 200.75
Hydrophobic surface: 200.887	Hydrophilic surface: 234.715

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.