MMsINC Database Search


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MMsINC code: MMs00068117

Type: Neutral
Formula: C₁₅H₁₂N₂O

SMILES:

Oc1cc(\N=C\c2c3c([nH]c2)cccc3)ccc1

InChI:

InChI=1/C15H12N2O/c18-13-5-3-4-12(8-13)16-9-11-10-17-15-7-2-1-6-14(11)15/h1-10,17-18H/b16-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9964 kcal/mol

Physical Properties
Molecular Weight: 236.274 g/mol	logS: -3.23757	SlogP: 3.6241	Reactive groups: 0

Topological Properties
Globularity: 0.0371986	Sterimol/B1: 2.45066	Sterimol/B2: 2.52175	Sterimol/B3: 3.66648
Sterimol/B4: 6.83288	Sterimol/L: 14.578

Surface and Volume Properties
Accessible surface: 469.948	Positive charged surface: 263.599	Negative charged surface: 200.505	Volume: 232.625
Hydrophobic surface: 353.907	Hydrophilic surface: 116.041

Pharmacophoric Properties
Hydrogen bond donors: 2	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.