MMsINC Database Search


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MMsINC code: MMs00454981

Type: Neutral
Formula: C₁₅H₁₂N₂O

SMILES:

O=C1Nc2c(cccc2)C(N)=C1c1ccccc1

InChI:

InChI=1/C15H12N2O/c16-14-11-8-4-5-9-12(11)17-15(18)13(14)10-6-2-1-3-7-10/h1-9H,(H3,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8743 kcal/mol

Physical Properties
Molecular Weight: 236.274 g/mol	logS: -3.74959	SlogP: 2.4657	Reactive groups: 0

Topological Properties
Globularity: 0.0589261	Sterimol/B1: 3.20593	Sterimol/B2: 3.27577	Sterimol/B3: 3.80611
Sterimol/B4: 4.5372	Sterimol/L: 14.3313

Surface and Volume Properties
Accessible surface: 443.714	Positive charged surface: 253.442	Negative charged surface: 190.272	Volume: 228.625
Hydrophobic surface: 342.654	Hydrophilic surface: 101.06

Pharmacophoric Properties
Hydrogen bond donors: 2	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.