MMsINC Database Search


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MMsINC code: MMs02687285

Type: Neutral
Formula: C₁₅H₁₄N₂O

SMILES:

O=C(Nc1ccncc1)C1CC1c1ccccc1

InChI:

InChI=1/C15H14N2O/c18-15(17-12-6-8-16-9-7-12)14-10-13(14)11-4-2-1-3-5-11/h1-9,13-14H,10H2,(H,16,17,18)/t13-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7088 kcal/mol

Physical Properties
Molecular Weight: 238.29 g/mol	logS: -2.13985	SlogP: 2.8238	Reactive groups: 0

Topological Properties
Globularity: 0.0436675	Sterimol/B1: 2.097	Sterimol/B2: 3.78068	Sterimol/B3: 4.17904
Sterimol/B4: 4.46585	Sterimol/L: 15.853

Surface and Volume Properties
Accessible surface: 486.236	Positive charged surface: 308.521	Negative charged surface: 177.715	Volume: 240.5
Hydrophobic surface: 409.28	Hydrophilic surface: 76.956

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.