MMsINC Database Search


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MMsINC code: MMs00080466

Type: Neutral
Formula: C₁₆H₁₄N₄O

SMILES:

O=C(Nc1ccc(Nc2ncnc3c2cccc3)cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5976 kcal/mol

Physical Properties
Molecular Weight: 278.315 g/mol	logS: -4.27545	SlogP: 3.3318	Reactive groups: 0

Topological Properties
Globularity: 0.0130356	Sterimol/B1: 2.58565	Sterimol/B2: 2.69799	Sterimol/B3: 4.0347
Sterimol/B4: 4.99055	Sterimol/L: 17.4752

Surface and Volume Properties
Accessible surface: 512.621	Positive charged surface: 313.884	Negative charged surface: 193.33	Volume: 267.125
Hydrophobic surface: 387.491	Hydrophilic surface: 125.13

Pharmacophoric Properties
Hydrogen bond donors: 2	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.