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MMsINC code: MMs03521504

Type: Neutral
Formula: C₉H₁₂N₂O₄

SMILES:

OC=1C(=O)C=CN(CC(N)C(O)=O)C=1C

InChI:

InChI=1/C9H12N2O4/c1-5-8(13)7(12)2-3-11(5)4-6(10)9(14)15/h2-3,6,13H,4,10H2,1H3,(H,14,15)/t6-/m0/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7406 kcal/mol

Physical Properties
Molecular Weight: 212.205 g/mol	logS: -0.1812	SlogP: -0.4138	Reactive groups: 1

Topological Properties
Globularity: 0.0961426	Sterimol/B1: 2.16954	Sterimol/B2: 2.93664	Sterimol/B3: 3.34465
Sterimol/B4: 6.46669	Sterimol/L: 11.992

Surface and Volume Properties
Accessible surface: 386.884	Positive charged surface: 233.904	Negative charged surface: 152.98	Volume: 188
Hydrophobic surface: 162.092	Hydrophilic surface: 224.792

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs03521506
PUBCHEM-ZINC06068632