MMsINC Database Search


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MMsINC code: MMs03668449

Type: Neutral
Formula: C₁₆H₁₄N₄O

SMILES:

O=C(Nc1ccc(-n2nncc2-c2ccccc2)cc1)C

InChI:

InChI=1/C16H14N4O/c1-12(21)18-14-7-9-15(10-8-14)20-16(11-17-19-20)13-5-3-2-4-6-13/h2-11H,1H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.396 kcal/mol

Physical Properties
Molecular Weight: 278.315 g/mol	logS: -3.66368	SlogP: 2.8927	Reactive groups: 0

Topological Properties
Globularity: 0.0522045	Sterimol/B1: 2.90327	Sterimol/B2: 3.60561	Sterimol/B3: 4.50779
Sterimol/B4: 6.19689	Sterimol/L: 14.4399

Surface and Volume Properties
Accessible surface: 504.121	Positive charged surface: 276.918	Negative charged surface: 227.202	Volume: 263.75
Hydrophobic surface: 398.056	Hydrophilic surface: 106.065

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.