MMsINC Database Search


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MMsINC code: MMs02382472

Type: Neutral
Formula: C₁₃H₁₂N₂O

SMILES:

O=C(N)C(c1ccccc1)c1ncccc1

InChI:

InChI=1/C13H12N2O/c14-13(16)12(10-6-2-1-3-7-10)11-8-4-5-9-15-11/h1-9,12H,(H2,14,16)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0151 kcal/mol

Physical Properties
Molecular Weight: 212.252 g/mol	logS: -2.23571	SlogP: 1.6988	Reactive groups: 0

Topological Properties
Globularity: 0.258387	Sterimol/B1: 2.90027	Sterimol/B2: 3.44549	Sterimol/B3: 4.17114
Sterimol/B4: 6.04325	Sterimol/L: 11.6065

Surface and Volume Properties
Accessible surface: 426.029	Positive charged surface: 259.973	Negative charged surface: 166.056	Volume: 210.5
Hydrophobic surface: 323.277	Hydrophilic surface: 102.752

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.