MMsINC Database Search


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MMsINC code: MMs03570834

Type: Neutral
Formula: C₁₂H₁₄N₂O

SMILES:

O=C1N=C(Nc2c1cccc2)CC(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.0606 kcal/mol

Physical Properties
Molecular Weight: 202.257 g/mol	logS: -3.43102	SlogP: 2.6969	Reactive groups: 0

Topological Properties
Globularity: 0.0414396	Sterimol/B1: 2.3321	Sterimol/B2: 3.50918	Sterimol/B3: 3.69149
Sterimol/B4: 5.00757	Sterimol/L: 13.4062

Surface and Volume Properties
Accessible surface: 412.491	Positive charged surface: 263.447	Negative charged surface: 149.044	Volume: 204.25
Hydrophobic surface: 299.867	Hydrophilic surface: 112.624

Pharmacophoric Properties
Hydrogen bond donors: 1	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.