MMsINC Database Search


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MMsINC code: MMs03570262

Type: Neutral
Formula: C₁₃H₁₆N₂O

SMILES:

Oc1[nH]c2c(cccc2)c1\C=N\C(C)(C)C

InChI:

InChI=1/C13H16N2O/c1-13(2,3)14-8-10-9-6-4-5-7-11(9)15-12(10)16/h4-8,15-16H,1-3H3/b14-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2062 kcal/mol

Physical Properties
Molecular Weight: 216.284 g/mol	logS: -2.7066	SlogP: 3.0909	Reactive groups: 0

Topological Properties
Globularity: 0.0615556	Sterimol/B1: 2.34511	Sterimol/B2: 3.38005	Sterimol/B3: 4.89951
Sterimol/B4: 5.51706	Sterimol/L: 13.8236

Surface and Volume Properties
Accessible surface: 452.661	Positive charged surface: 275.586	Negative charged surface: 171.161	Volume: 224.375
Hydrophobic surface: 324.302	Hydrophilic surface: 128.359

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.