MMsINC Database Search


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MMsINC code: MMs00112646

Type: Neutral
Formula: C₁₃H₁₆N₂O

SMILES:

O=C1NC(C=C(N1c1ccccc1)C)(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2109 kcal/mol

Physical Properties
Molecular Weight: 216.284 g/mol	logS: -2.70419	SlogP: 2.8986	Reactive groups: 0

Topological Properties
Globularity: 0.166196	Sterimol/B1: 2.35153	Sterimol/B2: 3.53971	Sterimol/B3: 3.70267
Sterimol/B4: 6.43821	Sterimol/L: 12.5394

Surface and Volume Properties
Accessible surface: 431.328	Positive charged surface: 272.465	Negative charged surface: 158.864	Volume: 222.625
Hydrophobic surface: 334.936	Hydrophilic surface: 96.392

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