MMsINC Database Search


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MMsINC code: MMs03212981

Type: Neutral
Formula: C₁₆H₁₂N₂O

SMILES:

O(C)c1cc2c3c4c(ccc3[nH]c2cc1)cncc4

InChI:

InChI=1/C16H12N2O/c1-19-11-3-5-14-13(8-11)16-12-6-7-17-9-10(12)2-4-15(16)18-14/h2-9,18H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.317 kcal/mol

Physical Properties
Molecular Weight: 248.285 g/mol	logS: -4.19158	SlogP: 3.8779	Reactive groups: 0

Topological Properties
Globularity: 0.0047952	Sterimol/B1: 2.3743	Sterimol/B2: 2.37482	Sterimol/B3: 4.1553
Sterimol/B4: 5.96108	Sterimol/L: 13.9937

Surface and Volume Properties
Accessible surface: 458.512	Positive charged surface: 292.065	Negative charged surface: 142.338	Volume: 241
Hydrophobic surface: 409.086	Hydrophilic surface: 49.426

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.