MMsINC Database Search


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

MMsINC code: MMs00482986

Type: Neutral
Formula: C₇H₁₃N₃O₄

SMILES:

OC(=O)CCNC(=O)CNC(=O)CN

InChI:

InChI=1/C7H13N3O4/c8-3-5(11)10-4-6(12)9-2-1-7(13)14/h1-4,8H2,(H,9,12)(H,10,11)(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.5764 kcal/mol

Physical Properties
Molecular Weight: 203.198 g/mol	logS: 0.4952	SlogP: -2.3478	Reactive groups: 0

Topological Properties
Globularity: 0.0159874	Sterimol/B1: 2.42335	Sterimol/B2: 2.45828	Sterimol/B3: 2.74129
Sterimol/B4: 3.78735	Sterimol/L: 16.4146

Surface and Volume Properties
Accessible surface: 424.657	Positive charged surface: 305.273	Negative charged surface: 119.384	Volume: 181.625
Hydrophobic surface: 155.259	Hydrophilic surface: 269.398

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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.