MMsINC Database Search


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MMsINC code: MMs00092354

Type: Neutral
Formula: C₁₂H₁₄N₂O₃

SMILES:

OC(=O)c1cc2nc([nH]c2cc1)CCC(O)C

InChI:

InChI=1/C12H14N2O3/c1-7(15)2-5-11-13-9-4-3-8(12(16)17)6-10(9)14-11/h3-4,6-7,15H,2,5H2,1H3,(H,13,14)(H,16,17)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.3642 kcal/mol

Physical Properties
Molecular Weight: 234.255 g/mol	logS: -1.96727	SlogP: 1.57447	Reactive groups: 0

Topological Properties
Globularity: 0.0327783	Sterimol/B1: 2.55163	Sterimol/B2: 2.93656	Sterimol/B3: 3.91175
Sterimol/B4: 5.50038	Sterimol/L: 15.8553

Surface and Volume Properties
Accessible surface: 459.849	Positive charged surface: 302.685	Negative charged surface: 157.164	Volume: 220.25
Hydrophobic surface: 257.871	Hydrophilic surface: 201.978

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs00092355
ASINEX-ZINC00207127