MMsINC Database Search


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MMsINC code: MMs02540614

Type: Neutral
Formula: C₁₃H₁₆N₂O₂

SMILES:

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

InChI:

InChI=1/C13H16N2O2/c1-9(8-17-2)14-7-11-10-5-3-4-6-12(10)15-13(11)16/h3-7,9,15-16H,8H2,1-2H3/b14-7+/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1028 kcal/mol

Physical Properties
Molecular Weight: 232.283 g/mol	logS: -2.19482	SlogP: 2.3273	Reactive groups: 0

Topological Properties
Globularity: 0.0761102	Sterimol/B1: 2.19287	Sterimol/B2: 2.42805	Sterimol/B3: 5.11899
Sterimol/B4: 5.44613	Sterimol/L: 14.9873

Surface and Volume Properties
Accessible surface: 481.528	Positive charged surface: 336.444	Negative charged surface: 139.445	Volume: 235.125
Hydrophobic surface: 382.803	Hydrophilic surface: 98.725

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.