MMsINC Database Search


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MMsINC code: MMs02813280

Type: Neutral
Formula: C₉H₁₃N₃O₅

SMILES:

OC(=O)C(NC(=O)CCC(N)C(O)=O)CC#N

InChI:

InChI=1/C9H13N3O5/c10-4-3-6(9(16)17)12-7(13)2-1-5(11)8(14)15/h5-6H,1-3,11H2,(H,12,13)(H,14,15)(H,16,17)/t5-,6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.3126 kcal/mol

Physical Properties
Molecular Weight: 243.219 g/mol	logS: 0.21087	SlogP: -1.33842	Reactive groups: 0

Topological Properties
Globularity: 0.0904785	Sterimol/B1: 2.86743	Sterimol/B2: 3.89431	Sterimol/B3: 4.11356
Sterimol/B4: 5.36047	Sterimol/L: 13.352

Surface and Volume Properties
Accessible surface: 460.928	Positive charged surface: 281.132	Negative charged surface: 179.797	Volume: 211.625
Hydrophobic surface: 119.342	Hydrophilic surface: 341.586

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 7	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

MMs02813281
PUBCHEM-ZINC01530269