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MMsINC code: MMs01728532

Type: Neutral
Formula: C₉H₁₂N₂O₄

SMILES:

OC(=O)CCc1ncn(c1)CCC(O)=O

InChI:

InChI=1/C9H12N2O4/c12-8(13)2-1-7-5-11(6-10-7)4-3-9(14)15/h5-6H,1-4H2,(H,12,13)(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-11.3271 kcal/mol

Physical Properties
Molecular Weight: 212.205 g/mol	logS: 0.17342	SlogP: 0.64137	Reactive groups: 0

Topological Properties
Globularity: 0.0417568	Sterimol/B1: 2.76028	Sterimol/B2: 2.76557	Sterimol/B3: 3.2601
Sterimol/B4: 4.40522	Sterimol/L: 15.9232

Surface and Volume Properties
Accessible surface: 428.678	Positive charged surface: 292.545	Negative charged surface: 136.133	Volume: 191.25
Hydrophobic surface: 205.009	Hydrophilic surface: 223.669

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs01728533
IBS-ZINC00035514