MMsINC Database Search


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MMsINC code: MMs02850019

Type: Neutral
Formula: C₁₅H₁₄N₂O₂

SMILES:

O1CC(O)CN=C(c2c1cccc2)c1ncccc1

InChI:

InChI=1/C15H14N2O2/c18-11-9-17-15(13-6-3-4-8-16-13)12-5-1-2-7-14(12)19-10-11/h1-8,11,18H,9-10H2/b17-15-/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=269.062 kcal/mol

Physical Properties
Molecular Weight: 254.289 g/mol	logS: -2.44392	SlogP: 1.6723	Reactive groups: 0

Topological Properties
Globularity: 0.0999859	Sterimol/B1: 2.46554	Sterimol/B2: 2.48457	Sterimol/B3: 3.5937
Sterimol/B4: 9.00685	Sterimol/L: 12.0986

Surface and Volume Properties
Accessible surface: 462.303	Positive charged surface: 313.274	Negative charged surface: 149.03	Volume: 243.625
Hydrophobic surface: 389.103	Hydrophilic surface: 73.2

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.