MMsINC Database Search


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MMsINC code: MMs00612496

Type: Neutral
Formula: C₁₉H₁₆N₆O

SMILES:

O=C(Nc1ccc(Nc2ncnc3n(ncc23)-c2ccccc2)cc1)C

InChI:

InChI=1/C19H16N6O/c1-13(26)23-14-7-9-15(10-8-14)24-18-17-11-22-25(19(17)21-12-20-18)16-5-3-2-4-6-16/h2-12H,1H3,(H,23,26)(H,20,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.915 kcal/mol

Physical Properties
Molecular Weight: 344.378 g/mol	logS: -5.19386	SlogP: 3.5175	Reactive groups: 0

Topological Properties
Globularity: 0.00935215	Sterimol/B1: 2.65042	Sterimol/B2: 2.78233	Sterimol/B3: 3.65092
Sterimol/B4: 4.98923	Sterimol/L: 20.8108

Surface and Volume Properties
Accessible surface: 601.055	Positive charged surface: 377.548	Negative charged surface: 217.694	Volume: 323.375
Hydrophobic surface: 479.502	Hydrophilic surface: 121.553

Pharmacophoric Properties
Hydrogen bond donors: 2	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.