MMsINC Database Search


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MMsINC code: MMs01532673

Type: Neutral
Formula: C₁₉H₁₆N₆O

SMILES:

Oc1ccc(cc1)\C=N\Nc1nc(nc2n(ncc12)-c1ccccc1)C

InChI:

InChI=1/C19H16N6O/c1-13-22-18(24-20-11-14-7-9-16(26)10-8-14)17-12-21-25(19(17)23-13)15-5-3-2-4-6-15/h2-12,26H,1H3,(H,22,23,24)/b20-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.864 kcal/mol

Physical Properties
Molecular Weight: 344.378 g/mol	logS: -4.61646	SlogP: 3.27552	Reactive groups: 0

Topological Properties
Globularity: 0.00884772	Sterimol/B1: 1.98069	Sterimol/B2: 2.53721	Sterimol/B3: 2.97144
Sterimol/B4: 7.8527	Sterimol/L: 20.2962

Surface and Volume Properties
Accessible surface: 622.383	Positive charged surface: 384.332	Negative charged surface: 233.288	Volume: 329.125
Hydrophobic surface: 489.281	Hydrophilic surface: 133.102

Pharmacophoric Properties
Hydrogen bond donors: 2	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.