MMsINC Database Search


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MMsINC code: MMs00355587

Type: Neutral
Formula: C₁₉H₁₆N₆O

SMILES:

O(C)c1ccc(cc1)\C=N\Nc1ncnc2n(ncc12)-c1ccccc1

InChI:

InChI=1/C19H16N6O/c1-26-16-9-7-14(8-10-16)11-22-24-18-17-12-23-25(19(17)21-13-20-18)15-5-3-2-4-6-15/h2-13H,1H3,(H,20,21,24)/b22-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.786 kcal/mol

Physical Properties
Molecular Weight: 344.378 g/mol	logS: -5.0365	SlogP: 3.2701	Reactive groups: 0

Topological Properties
Globularity: 0.00662355	Sterimol/B1: 2.4729	Sterimol/B2: 2.51834	Sterimol/B3: 2.91496
Sterimol/B4: 6.38922	Sterimol/L: 21.197

Surface and Volume Properties
Accessible surface: 626.056	Positive charged surface: 413.298	Negative charged surface: 206.35	Volume: 328.375
Hydrophobic surface: 509.666	Hydrophilic surface: 116.39

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.