MMsINC Database Search


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MMsINC code: MMs00845352

Type: Neutral
Formula: C₁₄H₁₄N₂O

SMILES:

O=C(NC(C)c1ccccc1)c1cccnc1

InChI:

InChI=1/C14H14N2O/c1-11(12-6-3-2-4-7-12)16-14(17)13-8-5-9-15-10-13/h2-11H,1H3,(H,16,17)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9304 kcal/mol

Physical Properties
Molecular Weight: 226.279 g/mol	logS: -2.36798	SlogP: 2.6681	Reactive groups: 0

Topological Properties
Globularity: 0.07421	Sterimol/B1: 2.14702	Sterimol/B2: 2.32191	Sterimol/B3: 4.62382
Sterimol/B4: 6.16552	Sterimol/L: 14.1473

Surface and Volume Properties
Accessible surface: 464.612	Positive charged surface: 282.074	Negative charged surface: 182.538	Volume: 230.875
Hydrophobic surface: 393.657	Hydrophilic surface: 70.955

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.