MMsINC Database Search


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MMsINC code: MMs02532125

Type: Neutral
Formula: C₁₄H₁₆N₂O₂

SMILES:

O1CCCC1C\N=C\c1c2c([nH]c1O)cccc2

InChI:

InChI=1/C14H16N2O2/c17-14-12(9-15-8-10-4-3-7-18-10)11-5-1-2-6-13(11)16-14/h1-2,5-6,9-10,16-17H,3-4,7-8H2/b15-9+/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0477 kcal/mol

Physical Properties
Molecular Weight: 244.294 g/mol	logS: -2.41999	SlogP: 2.4714	Reactive groups: 0

Topological Properties
Globularity: 0.0679417	Sterimol/B1: 2.52894	Sterimol/B2: 3.51542	Sterimol/B3: 3.8565
Sterimol/B4: 6.73285	Sterimol/L: 15.1524

Surface and Volume Properties
Accessible surface: 491.872	Positive charged surface: 336.772	Negative charged surface: 149.257	Volume: 242
Hydrophobic surface: 401.236	Hydrophilic surface: 90.636

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: no related molecules available.