MMsINC Database Search


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MMsINC code: MMs02210696

Type: Neutral
Formula: C₂₀H₁₆N₆O

SMILES:

O=C/1Nc2c(cc(cc2)C)\C\1=N\N=C(\Nc1ncccc1)/c1ncccc1

InChI:

InChI=1/C20H16N6O/c1-13-8-9-15-14(12-13)18(20(27)23-15)25-26-19(16-6-2-4-10-21-16)24-17-7-3-5-11-22-17/h2-12H,1H3,(H,22,24,26)(H,23,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.611 kcal/mol

Physical Properties
Molecular Weight: 356.389 g/mol	logS: -4.52833	SlogP: 3.00012	Reactive groups: 0

Topological Properties
Globularity: 0.126024	Sterimol/B1: 2.3495	Sterimol/B2: 5.41911	Sterimol/B3: 6.38941
Sterimol/B4: 6.45904	Sterimol/L: 14.0495

Surface and Volume Properties
Accessible surface: 583.784	Positive charged surface: 374.012	Negative charged surface: 209.772	Volume: 335.375
Hydrophobic surface: 432.47	Hydrophilic surface: 151.314

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.