MMsINC Database Search


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MMsINC code: MMs00918116

Type: Neutral
Formula: C₁₅H₁₂N₂O

SMILES:

o1c2c(nc1\C=C/c1ccc(N)cc1)cccc2

InChI:

InChI=1/C15H12N2O/c16-12-8-5-11(6-9-12)7-10-15-17-13-3-1-2-4-14(13)18-15/h1-10H,16H2/b10-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7763 kcal/mol

Physical Properties
Molecular Weight: 236.274 g/mol	logS: -3.81487	SlogP: 3.5804	Reactive groups: 0

Topological Properties
Globularity: 0.0672024	Sterimol/B1: 2.80456	Sterimol/B2: 3.4306	Sterimol/B3: 3.56852
Sterimol/B4: 6.47052	Sterimol/L: 12.4694

Surface and Volume Properties
Accessible surface: 449.488	Positive charged surface: 266.511	Negative charged surface: 182.977	Volume: 233.375
Hydrophobic surface: 352.606	Hydrophilic surface: 96.882

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.