MMsINC Database Search


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MMsINC code: MMs00136748

Type: Neutral
Formula: C₁₉H₁₆N₆O

SMILES:

O(Cc1nc(nc(n1)N)Nc1ccccc1)c1c2ncccc2ccc1

InChI:

InChI=1/C19H16N6O/c20-18-23-16(24-19(25-18)22-14-8-2-1-3-9-14)12-26-15-10-4-6-13-7-5-11-21-17(13)15/h1-11H,12H2,(H3,20,22,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3588 kcal/mol

Physical Properties
Molecular Weight: 344.378 g/mol	logS: -5.23352	SlogP: 3.591	Reactive groups: 0

Topological Properties
Globularity: 0.069812	Sterimol/B1: 3.38554	Sterimol/B2: 3.7833	Sterimol/B3: 4.72924
Sterimol/B4: 4.93476	Sterimol/L: 18.7262

Surface and Volume Properties
Accessible surface: 626.744	Positive charged surface: 397.953	Negative charged surface: 223.109	Volume: 321.375
Hydrophobic surface: 450.709	Hydrophilic surface: 176.035

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.