MMsINC Database Search


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MMsINC code: MMs02255869

Type: Neutral
Formula: C₁₂H₁₂N₂O

SMILES:

O(C)c1ccc(Nc2ncccc2)cc1

InChI:

InChI=1/C12H12N2O/c1-15-11-7-5-10(6-8-11)14-12-4-2-3-9-13-12/h2-9H,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9762 kcal/mol

Physical Properties
Molecular Weight: 200.241 g/mol	logS: -2.1087	SlogP: 2.8338	Reactive groups: 0

Topological Properties
Globularity: 0.030738	Sterimol/B1: 2.54814	Sterimol/B2: 2.81521	Sterimol/B3: 2.88385
Sterimol/B4: 5.68509	Sterimol/L: 14.086

Surface and Volume Properties
Accessible surface: 418.41	Positive charged surface: 290.48	Negative charged surface: 127.93	Volume: 203.5
Hydrophobic surface: 379.611	Hydrophilic surface: 38.799

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.