MMsINC Database Search


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MMsINC code: MMs02536912

Type: Neutral
Formula: C₁₄H₁₄N₂O₂

SMILES:

Oc1[nH]c2c(cccc2)c1C=1CCCCC=1N=O

InChI:

InChI=1/C14H14N2O2/c17-14-13(9-5-1-3-7-11(9)15-14)10-6-2-4-8-12(10)16-18/h1,3,5,7,15,17H,2,4,6,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8005 kcal/mol

Physical Properties
Molecular Weight: 242.278 g/mol	logS: -3.2357	SlogP: 3.925	Reactive groups: 0

Topological Properties
Globularity: 0.141932	Sterimol/B1: 2.5418	Sterimol/B2: 3.68939	Sterimol/B3: 4.04754
Sterimol/B4: 6.89012	Sterimol/L: 12.8331

Surface and Volume Properties
Accessible surface: 444.005	Positive charged surface: 266.786	Negative charged surface: 175.547	Volume: 229.5
Hydrophobic surface: 376.142	Hydrophilic surface: 67.863

Pharmacophoric Properties
Hydrogen bond donors: 2	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.