MMsINC Database Search


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MMsINC code: MMs00272128

Type: Neutral
Formula: C₁₃H₁₂N₂O

SMILES:

O=C(Nc1ccc(cc1)C)c1ccncc1

InChI:

InChI=1/C13H12N2O/c1-10-2-4-12(5-3-10)15-13(16)11-6-8-14-9-7-11/h2-9H,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8718 kcal/mol

Physical Properties
Molecular Weight: 212.252 g/mol	logS: -2.57065	SlogP: 2.64232	Reactive groups: 0

Topological Properties
Globularity: 0.0180325	Sterimol/B1: 2.49395	Sterimol/B2: 2.52334	Sterimol/B3: 3.38561
Sterimol/B4: 4.13176	Sterimol/L: 14.4858

Surface and Volume Properties
Accessible surface: 439.885	Positive charged surface: 280.009	Negative charged surface: 159.876	Volume: 211.875
Hydrophobic surface: 385.622	Hydrophilic surface: 54.263

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.