MMsINC Database Search


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

MMsINC code: MMs00482308

Type: Neutral
Formula: C₈H₁₇N₅O₃

SMILES:

OC(=O)C(NC(=O)CN)CCCNC(N)=N

InChI:

InChI=1/C8H17N5O3/c9-4-6(14)13-5(7(15)16)2-1-3-12-8(10)11/h5H,1-4,9H2,(H,13,14)(H,15,16)(H4,10,11,12)/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-2.78419 kcal/mol

Physical Properties
Molecular Weight: 231.256 g/mol	logS: -0.17439	SlogP: -2.22223	Reactive groups: 0

Topological Properties
Globularity: 0.0517456	Sterimol/B1: 2.65632	Sterimol/B2: 3.32751	Sterimol/B3: 4.48874
Sterimol/B4: 5.59369	Sterimol/L: 14.1132

Surface and Volume Properties
Accessible surface: 469.577	Positive charged surface: 342.066	Negative charged surface: 127.511	Volume: 212.625
Hydrophobic surface: 134.603	Hydrophilic surface: 334.974

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 5	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs00482309
BACHEM-ZINC01576211