MMsINC Database Search


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MMsINC code: MMs03914797

Type: Neutral
Formula: C₁₅H₁₂N₂O

SMILES:

O=C/1Nc2c(cccc2)\C\1=N\Cc1ccccc1

InChI:

InChI=1/C15H12N2O/c18-15-14(12-8-4-5-9-13(12)17-15)16-10-11-6-2-1-3-7-11/h1-9H,10H2,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8279 kcal/mol

Physical Properties
Molecular Weight: 236.274 g/mol	logS: -3.90339	SlogP: 2.8944	Reactive groups: 0

Topological Properties
Globularity: 0.099215	Sterimol/B1: 2.59253	Sterimol/B2: 3.9755	Sterimol/B3: 4.73255
Sterimol/B4: 5.20412	Sterimol/L: 14.081

Surface and Volume Properties
Accessible surface: 461.347	Positive charged surface: 264.49	Negative charged surface: 196.857	Volume: 231.5
Hydrophobic surface: 375.457	Hydrophilic surface: 85.89

Pharmacophoric Properties
Hydrogen bond donors: 1	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.