MMsINC Database Search


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MMsINC code: MMs00002728

Type: Neutral
Formula: C₁₅H₁₂N₂O

SMILES:

O=C(N)N1c2c(C=Cc3c1cccc3)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.088 kcal/mol

Physical Properties
Molecular Weight: 236.274 g/mol	logS: -3.85383	SlogP: 3.3872	Reactive groups: 0

Topological Properties
Globularity: 0.244776	Sterimol/B1: 2.71549	Sterimol/B2: 3.76622	Sterimol/B3: 4.43829
Sterimol/B4: 4.84073	Sterimol/L: 11.8334

Surface and Volume Properties
Accessible surface: 436.601	Positive charged surface: 248.9	Negative charged surface: 187.701	Volume: 229.125
Hydrophobic surface: 351.794	Hydrophilic surface: 84.807

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.