MMsINC Database Search


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MMsINC code: MMs02766442

Type: Neutral
Formula: C₂₀H₁₈N₈

SMILES:

n1c(nc(nc1Nc1ncccc1)Nc1ncccc1)Nc1ccc(cc1)C

InChI:

InChI=1/C20H18N8/c1-14-8-10-15(11-9-14)23-18-26-19(24-16-6-2-4-12-21-16)28-20(27-18)25-17-7-3-5-13-22-17/h2-13H,1H3,(H3,21,22,23,24,25,26,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.9138 kcal/mol

Physical Properties
Molecular Weight: 370.42 g/mol	logS: -5.69654	SlogP: 4.20082	Reactive groups: 0

Topological Properties
Globularity: 0.0294755	Sterimol/B1: 2.7761	Sterimol/B2: 2.86439	Sterimol/B3: 7.70433
Sterimol/B4: 8.0154	Sterimol/L: 15.9338

Surface and Volume Properties
Accessible surface: 648.464	Positive charged surface: 426.486	Negative charged surface: 221.978	Volume: 351.625
Hydrophobic surface: 499.957	Hydrophilic surface: 148.507

Pharmacophoric Properties
Hydrogen bond donors: 3	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.