MMsINC Database Search


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MMsINC code: MMs02309815

Type: Neutral
Formula: C₁₃H₁₂N₂O

SMILES:

O=C(N)c1ccccc1Nc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2093 kcal/mol

Physical Properties
Molecular Weight: 212.252 g/mol	logS: -3.25732	SlogP: 2.5291	Reactive groups: 0

Topological Properties
Globularity: 0.177061	Sterimol/B1: 3.06356	Sterimol/B2: 4.53521	Sterimol/B3: 4.56947
Sterimol/B4: 4.84662	Sterimol/L: 12.2121

Surface and Volume Properties
Accessible surface: 417.345	Positive charged surface: 246.826	Negative charged surface: 170.519	Volume: 210
Hydrophobic surface: 315.122	Hydrophilic surface: 102.223

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