MMsINC Database Search


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MMsINC code: MMs02194373

Type: Neutral
Formula: C₂₂H₁₆N₆O₂

SMILES:

O=C/1Nc2c(cccc2)\C\1=N/NC(=O)Cn1c2c(nc1-c1ncccc1)cccc2

InChI:

InChI=1/C22H16N6O2/c29-19(26-27-20-14-7-1-2-8-15(14)25-22(20)30)13-28-18-11-4-3-9-16(18)24-21(28)17-10-5-6-12-23-17/h1-12H,13H2,(H,26,29)(H,25,27,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.61 kcal/mol

Physical Properties
Molecular Weight: 396.41 g/mol	logS: -5.92435	SlogP: 2.8373	Reactive groups: 0

Topological Properties
Globularity: 0.0902609	Sterimol/B1: 2.52662	Sterimol/B2: 5.75011	Sterimol/B3: 6.62354
Sterimol/B4: 7.83448	Sterimol/L: 17.4394

Surface and Volume Properties
Accessible surface: 662.566	Positive charged surface: 387.1	Negative charged surface: 275.466	Volume: 362.5
Hydrophobic surface: 512.484	Hydrophilic surface: 150.082

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.