MMsINC Database Search


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MMsINC code: MMs00102213

Type: Neutral
Formula: C₁₃H₁₂N₂O

SMILES:

O=C(NNc1ccccc1)c1ccccc1

InChI:

InChI=1/C13H12N2O/c16-13(11-7-3-1-4-8-11)15-14-12-9-5-2-6-10-12/h1-10,14H,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1692 kcal/mol

Physical Properties
Molecular Weight: 212.252 g/mol	logS: -3.05216	SlogP: 2.4435	Reactive groups: 0

Topological Properties
Globularity: 3.75772e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.10379	Sterimol/B3: 3.27128
Sterimol/B4: 5.04967	Sterimol/L: 14.5328

Surface and Volume Properties
Accessible surface: 439.849	Positive charged surface: 222.176	Negative charged surface: 217.674	Volume: 212.375
Hydrophobic surface: 379.181	Hydrophilic surface: 60.668

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.