MMsINC Database Search


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MMsINC code: MMs00873530

Type: Neutral
Formula: C₁₄H₁₆N₂O₂

SMILES:

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

InChI:

InChI=1/C14H16N2O2/c1-3-8-18-13-9-10(2)15-14(16-13)11-6-4-5-7-12(11)17/h4-7,9,17H,3,8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.8009 kcal/mol

Physical Properties
Molecular Weight: 244.294 g/mol	logS: -3.81546	SlogP: 2.94642	Reactive groups: 0

Topological Properties
Globularity: 0.0215871	Sterimol/B1: 2.39397	Sterimol/B2: 2.44937	Sterimol/B3: 4.05861
Sterimol/B4: 7.8605	Sterimol/L: 14.2096

Surface and Volume Properties
Accessible surface: 494.285	Positive charged surface: 325.647	Negative charged surface: 162.942	Volume: 247
Hydrophobic surface: 414.078	Hydrophilic surface: 80.207

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.