MMsINC Database Search


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MMsINC code: MMs03321413

Type: Neutral
Formula: C₁₂H₁₄N₂O

SMILES:

O=C(N1CCN=C1C)c1ccccc1C

InChI:

InChI=1/C12H14N2O/c1-9-5-3-4-6-11(9)12(15)14-8-7-13-10(14)2/h3-6H,7-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5524 kcal/mol

Physical Properties
Molecular Weight: 202.257 g/mol	logS: -2.53722	SlogP: 1.86922	Reactive groups: 0

Topological Properties
Globularity: 0.102551	Sterimol/B1: 2.18928	Sterimol/B2: 2.69428	Sterimol/B3: 3.91278
Sterimol/B4: 6.48747	Sterimol/L: 11.6283

Surface and Volume Properties
Accessible surface: 407.442	Positive charged surface: 271.188	Negative charged surface: 136.255	Volume: 204.125
Hydrophobic surface: 364.612	Hydrophilic surface: 42.83

Pharmacophoric Properties
Hydrogen bond donors: 0	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.