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MMsINC code: MMs00318362

Type: Neutral
Formula: C₉H₁₂N₂O₃

SMILES:

O(CCNc1ncccc1C(O)=O)C

InChI:

InChI=1/C9H12N2O3/c1-14-6-5-11-8-7(9(12)13)3-2-4-10-8/h2-4H,5-6H2,1H3,(H,10,11)(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.3912 kcal/mol

Physical Properties
Molecular Weight: 196.206 g/mol	logS: -0.3465	SlogP: 0.8381	Reactive groups: 0

Topological Properties
Globularity: 0.0348771	Sterimol/B1: 2.33667	Sterimol/B2: 3.38557	Sterimol/B3: 4.64424
Sterimol/B4: 5.06791	Sterimol/L: 12.8104

Surface and Volume Properties
Accessible surface: 413.063	Positive charged surface: 325.448	Negative charged surface: 87.6148	Volume: 183.25
Hydrophobic surface: 293.134	Hydrophilic surface: 119.929

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs00318363
ASINEX-ZINC04216371