MMsINC Database Search


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MMsINC code: MMs03333834

Type: Neutral
Formula: C₁₆H₁₂N₄O

SMILES:

Oc1cc(N\C=C(\C#N)/c2[nH]c3c(n2)cccc3)ccc1

InChI:

InChI=1/C16H12N4O/c17-9-11(10-18-12-4-3-5-13(21)8-12)16-19-14-6-1-2-7-15(14)20-16/h1-8,10,18,21H,(H,19,20)/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8825 kcal/mol

Physical Properties
Molecular Weight: 276.299 g/mol	logS: -3.49834	SlogP: 3.24508	Reactive groups: 0

Topological Properties
Globularity: 0.00115142	Sterimol/B1: 2.09929	Sterimol/B2: 2.2212	Sterimol/B3: 4.12533
Sterimol/B4: 6.26258	Sterimol/L: 17.1737

Surface and Volume Properties
Accessible surface: 529.836	Positive charged surface: 276.145	Negative charged surface: 253.691	Volume: 262.5
Hydrophobic surface: 366.286	Hydrophilic surface: 163.55

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.