MMsINC Database Search


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MMsINC code: MMs00581492

Type: Neutral
Formula: C₁₅H₁₂N₂O

SMILES:

O=Cc1c2c(n(c1)Cc1ccncc1)cccc2

InChI:

InChI=1/C15H12N2O/c18-11-13-10-17(9-12-5-7-16-8-6-12)15-4-2-1-3-14(13)15/h1-8,10-11H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5814 kcal/mol

Physical Properties
Molecular Weight: 236.274 g/mol	logS: -2.08466	SlogP: 3.1635	Reactive groups: 1

Topological Properties
Globularity: 0.128014	Sterimol/B1: 2.82322	Sterimol/B2: 3.19325	Sterimol/B3: 4.14119
Sterimol/B4: 7.5234	Sterimol/L: 11.5347

Surface and Volume Properties
Accessible surface: 443.986	Positive charged surface: 275.294	Negative charged surface: 162.849	Volume: 235.5
Hydrophobic surface: 344.36	Hydrophilic surface: 99.626

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.