MMsINC Database Search


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MMsINC code: MMs03494418

Type: Neutral
Formula: C₁₆H₁₂N₂O

SMILES:

O(C)c1cc2c3c4c(ccc3[nH]c2cc1)ccnc4

InChI:

InChI=1/C16H12N2O/c1-19-11-3-5-14-12(8-11)16-13-9-17-7-6-10(13)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)=69.1621 kcal/mol

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

Topological Properties
Globularity: 0.00454541	Sterimol/B1: 2.37499	Sterimol/B2: 2.37511	Sterimol/B3: 3.2929
Sterimol/B4: 6.07879	Sterimol/L: 14.0044

Surface and Volume Properties
Accessible surface: 457.367	Positive charged surface: 290.249	Negative charged surface: 144.027	Volume: 243.25
Hydrophobic surface: 408.036	Hydrophilic surface: 49.331

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.