MMsINC Database Search


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MMsINC code: MMs00318363

Type: Ionized
Formula: C₉H₁₁N₂O₃-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.6762 kcal/mol

Physical Properties
Molecular Weight: 195.198 g/mol	logS: -0.60695	SlogP: -0.4966	Reactive groups: 0

Topological Properties
Globularity: 0.0314949	Sterimol/B1: 2.41462	Sterimol/B2: 3.226	Sterimol/B3: 4.59795
Sterimol/B4: 4.60121	Sterimol/L: 13.0222

Surface and Volume Properties
Accessible surface: 403.639	Positive charged surface: 288.43	Negative charged surface: 115.21	Volume: 181.25
Hydrophobic surface: 289.508	Hydrophilic surface: 114.131

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs00318362
ASINEX-ZINC04216371