MMsINC Database Search


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MMsINC code: MMs02276527

Type: Neutral
Formula: C₈H₁₂N₂O₅

SMILES:

O=C1NC(=O)NC=C1COCC(O)CO

InChI:

InChI=1/C8H12N2O5/c11-2-6(12)4-15-3-5-1-9-8(14)10-7(5)13/h1,6,11-12H,2-4H2,(H2,9,10,13,14)/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.29537 kcal/mol

Physical Properties
Molecular Weight: 216.193 g/mol	logS: -0.1602	SlogP: -1.9205	Reactive groups: 0

Topological Properties
Globularity: 0.036328	Sterimol/B1: 2.43715	Sterimol/B2: 2.87864	Sterimol/B3: 3.29859
Sterimol/B4: 5.06561	Sterimol/L: 14.5594

Surface and Volume Properties
Accessible surface: 412.536	Positive charged surface: 277.143	Negative charged surface: 135.394	Volume: 183.125
Hydrophobic surface: 156.74	Hydrophilic surface: 255.796

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: no related molecules available.