MMsINC Database Search


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MMsINC code: MMs02212321

Type: Neutral
Formula: C₂₀H₁₈N₆O₂

SMILES:

O(C)c1cc(OC)ccc1\C=N\Nc1ncnc2n(ncc12)-c1ccccc1

InChI:

InChI=1/C20H18N6O2/c1-27-16-9-8-14(18(10-16)28-2)11-23-25-19-17-12-24-26(20(17)22-13-21-19)15-6-4-3-5-7-15/h3-13H,1-2H3,(H,21,22,25)/b23-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.449 kcal/mol

Physical Properties
Molecular Weight: 374.404 g/mol	logS: -5.08688	SlogP: 3.2787	Reactive groups: 0

Topological Properties
Globularity: 0.00725766	Sterimol/B1: 2.70124	Sterimol/B2: 2.74189	Sterimol/B3: 4.47121
Sterimol/B4: 4.91576	Sterimol/L: 22.0462

Surface and Volume Properties
Accessible surface: 650.874	Positive charged surface: 470.165	Negative charged surface: 174.452	Volume: 353.75
Hydrophobic surface: 537.411	Hydrophilic surface: 113.463

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.