MMsINC Database Search


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MMsINC code: MMs00485300

Type: Neutral
Formula: C₁₂H₁₇N₃O₄

SMILES:

OC(=O)C(NC(=O)C1N(CCC1)C(=O)CN)CC#C

InChI:

InChI=1/C12H17N3O4/c1-2-4-8(12(18)19)14-11(17)9-5-3-6-15(9)10(16)7-13/h1,8-9H,3-7,13H2,(H,14,17)(H,18,19)/t8-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7617 kcal/mol

Physical Properties
Molecular Weight: 267.285 g/mol	logS: -0.86984	SlogP: -1.47119	Reactive groups: 0

Topological Properties
Globularity: 0.154908	Sterimol/B1: 2.077	Sterimol/B2: 2.35928	Sterimol/B3: 5.85531
Sterimol/B4: 7.59084	Sterimol/L: 11.8385

Surface and Volume Properties
Accessible surface: 501.686	Positive charged surface: 339.896	Negative charged surface: 161.79	Volume: 251.75
Hydrophobic surface: 294.3	Hydrophilic surface: 207.386

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.