MMsINC Database Search


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MMsINC code: MMs02096974

Type: Neutral
Formula: C₁₂H₁₂N₂O

SMILES:

Oc1c(cc(cc1C#N)C(C)(C)C)C#N

InChI:

InChI=1/C12H12N2O/c1-12(2,3)10-4-8(6-13)11(15)9(5-10)7-14/h4-5,15H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4849 kcal/mol

Physical Properties
Molecular Weight: 200.241 g/mol	logS: -3.74437	SlogP: 2.43307	Reactive groups: 0

Topological Properties
Globularity: 0.135654	Sterimol/B1: 2.38555	Sterimol/B2: 4.66523	Sterimol/B3: 4.86184
Sterimol/B4: 6.10875	Sterimol/L: 10.5472

Surface and Volume Properties
Accessible surface: 416.779	Positive charged surface: 232.959	Negative charged surface: 183.819	Volume: 203.875
Hydrophobic surface: 173.042	Hydrophilic surface: 243.737

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.