MMsINC Database Search


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MMsINC code: MMs02299784

Type: Neutral
Formula: C₁₅H₁₄N₂O

SMILES:

o1c2c(nc1C(C#N)=C1CCCCC1)cccc2

InChI:

InChI=1/C15H14N2O/c16-10-12(11-6-2-1-3-7-11)15-17-13-8-4-5-9-14(13)18-15/h4-5,8-9H,1-3,6-7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.3075 kcal/mol

Physical Properties
Molecular Weight: 238.29 g/mol	logS: -4.80788	SlogP: 4.06908	Reactive groups: 0

Topological Properties
Globularity: 0.0913868	Sterimol/B1: 2.89978	Sterimol/B2: 4.12255	Sterimol/B3: 4.34958
Sterimol/B4: 5.95429	Sterimol/L: 13.8279

Surface and Volume Properties
Accessible surface: 468.265	Positive charged surface: 283.878	Negative charged surface: 184.387	Volume: 241.125
Hydrophobic surface: 362.587	Hydrophilic surface: 105.678

Pharmacophoric Properties
Hydrogen bond donors: 0	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.