MMsINC Database Search


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MMsINC code: MMs00113430

Type: Neutral
Formula: C₁₃H₁₄N₂O₂

SMILES:

O(CC)c1nc(nc(c1)C)-c1ccccc1O

InChI:

InChI=1/C13H14N2O2/c1-3-17-12-8-9(2)14-13(15-12)10-6-4-5-7-11(10)16/h4-8,16H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9458 kcal/mol

Physical Properties
Molecular Weight: 230.267 g/mol	logS: -3.61369	SlogP: 2.55632	Reactive groups: 0

Topological Properties
Globularity: 0.0211445	Sterimol/B1: 2.37971	Sterimol/B2: 2.43153	Sterimol/B3: 2.79995
Sterimol/B4: 8.1749	Sterimol/L: 12.9552

Surface and Volume Properties
Accessible surface: 462.029	Positive charged surface: 298.52	Negative charged surface: 157.973	Volume: 228
Hydrophobic surface: 377.992	Hydrophilic surface: 84.037

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.