MMsINC Database Search


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MMsINC code: MMs02683908

Type: Neutral
Formula: C₁₂H₁₄N₂O₃

SMILES:

Oc1cc2nc([nH]c2cc1)CCC(OCC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.4715 kcal/mol

Physical Properties
Molecular Weight: 234.255 g/mol	logS: -1.92678	SlogP: 1.76417	Reactive groups: 1

Topological Properties
Globularity: 0.0285141	Sterimol/B1: 2.56203	Sterimol/B2: 2.97953	Sterimol/B3: 3.95072
Sterimol/B4: 4.69644	Sterimol/L: 16.5828

Surface and Volume Properties
Accessible surface: 481.496	Positive charged surface: 329.341	Negative charged surface: 152.155	Volume: 224.625
Hydrophobic surface: 323.323	Hydrophilic surface: 158.173

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: no related molecules available.