MMsINC Database Search


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MMsINC code: MMs00484117

Type: Neutral
Formula: C₈H₁₅N₃O₄

SMILES:

OC(=O)CCCNC(=O)CNC(=O)CN

InChI:

InChI=1/C8H15N3O4/c9-4-6(12)11-5-7(13)10-3-1-2-8(14)15/h1-5,9H2,(H,10,13)(H,11,12)(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.2448 kcal/mol

Physical Properties
Molecular Weight: 217.225 g/mol	logS: 0.29343	SlogP: -1.9577	Reactive groups: 0

Topological Properties
Globularity: 0.0150825	Sterimol/B1: 2.4514	Sterimol/B2: 2.45823	Sterimol/B3: 2.97442
Sterimol/B4: 3.53552	Sterimol/L: 17.6632

Surface and Volume Properties
Accessible surface: 457.712	Positive charged surface: 335.029	Negative charged surface: 122.683	Volume: 197
Hydrophobic surface: 187.979	Hydrophilic surface: 269.733

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

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Ions/Tautomers related molecules: no related molecules available.