MMsINC Database Search


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MMsINC code: MMs02234859

Type: Neutral
Formula: C₈H₁₅N₃O₄

SMILES:

OC(=O)CNC(=O)CNC(=O)C(N)CC

InChI:

InChI=1/C8H15N3O4/c1-2-5(9)8(15)11-3-6(12)10-4-7(13)14/h5H,2-4,9H2,1H3,(H,10,12)(H,11,15)(H,13,14)/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9953 kcal/mol

Physical Properties
Molecular Weight: 217.225 g/mol	logS: -0.15186	SlogP: -1.9593	Reactive groups: 0

Topological Properties
Globularity: 0.0330817	Sterimol/B1: 2.20911	Sterimol/B2: 2.89865	Sterimol/B3: 3.0289
Sterimol/B4: 5.16821	Sterimol/L: 15.8061

Surface and Volume Properties
Accessible surface: 447.123	Positive charged surface: 310.209	Negative charged surface: 136.914	Volume: 198.375
Hydrophobic surface: 172.266	Hydrophilic surface: 274.857

Pharmacophoric Properties
Hydrogen bond donors: 5	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.