MMsINC Database Search


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MMsINC code: MMs00845507

Type: Neutral
Formula: C₁₅H₁₄N₂O

SMILES:

o1c2c(nc1-c1cc(N)c(cc1)C)c(ccc2)C

InChI:

InChI=1/C15H14N2O/c1-9-6-7-11(8-12(9)16)15-17-14-10(2)4-3-5-13(14)18-15/h3-8H,16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8707 kcal/mol

Physical Properties
Molecular Weight: 238.29 g/mol	logS: -4.74237	SlogP: 3.69384	Reactive groups: 0

Topological Properties
Globularity: 0.00672787	Sterimol/B1: 1.98925	Sterimol/B2: 2.10307	Sterimol/B3: 2.51211
Sterimol/B4: 6.78859	Sterimol/L: 14.6735

Surface and Volume Properties
Accessible surface: 473.878	Positive charged surface: 292.815	Negative charged surface: 181.063	Volume: 240.125
Hydrophobic surface: 392.214	Hydrophilic surface: 81.664

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.