MMsINC Database Search


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MMsINC code: MMs01182709

Type: Neutral
Formula: C₁₅H₁₄N₂O

SMILES:

o1c2c(nc1Cc1cc(N)ccc1)cc(cc2)C

InChI:

InChI=1/C15H14N2O/c1-10-5-6-14-13(7-10)17-15(18-14)9-11-3-2-4-12(16)8-11/h2-8H,9,16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.317 kcal/mol

Physical Properties
Molecular Weight: 238.29 g/mol	logS: -3.84444	SlogP: 3.30919	Reactive groups: 0

Topological Properties
Globularity: 0.0926744	Sterimol/B1: 2.98535	Sterimol/B2: 3.00724	Sterimol/B3: 4.55205
Sterimol/B4: 5.49001	Sterimol/L: 14.1808

Surface and Volume Properties
Accessible surface: 483.867	Positive charged surface: 304.88	Negative charged surface: 178.987	Volume: 237.75
Hydrophobic surface: 386.176	Hydrophilic surface: 97.691

Pharmacophoric Properties
Hydrogen bond donors: 1	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.