MMsINC Database Search


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MMsINC code: MMs00486037

Type: Neutral
Formula: C₁₃H₁₂N₂O

SMILES:

O=C(Nc1cccnc1)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3977 kcal/mol

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

Topological Properties
Globularity: 0.0136452	Sterimol/B1: 2.5129	Sterimol/B2: 2.52782	Sterimol/B3: 3.63562
Sterimol/B4: 4.08194	Sterimol/L: 15.1363

Surface and Volume Properties
Accessible surface: 436.023	Positive charged surface: 274.971	Negative charged surface: 161.052	Volume: 211.25
Hydrophobic surface: 382.815	Hydrophilic surface: 53.208

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.