MMsINC Database Search


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MMsINC code: MMs02686502

Type: Neutral
Formula: C₁₇H₁₂N₂O

SMILES:

o1c(ccc1-c1[nH]c2c(n1)cccc2)-c1ccccc1

InChI:

InChI=1/C17H12N2O/c1-2-6-12(7-3-1)15-10-11-16(20-15)17-18-13-8-4-5-9-14(13)19-17/h1-11H,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9825 kcal/mol

Physical Properties
Molecular Weight: 260.296 g/mol	logS: -6.45287	SlogP: 4.4899	Reactive groups: 0

Topological Properties
Globularity: 1.51331e-07	Sterimol/B1: 2.09716	Sterimol/B2: 2.09834	Sterimol/B3: 3.38129
Sterimol/B4: 5.55766	Sterimol/L: 17.0054

Surface and Volume Properties
Accessible surface: 503.081	Positive charged surface: 272.919	Negative charged surface: 230.161	Volume: 256.125
Hydrophobic surface: 459.106	Hydrophilic surface: 43.975

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.