MMsINC Database Search


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MMsINC code: MMs03251963

Type: Neutral
Formula: C₁₈H₂₀N₆O₂

SMILES:

O(C)c1cc(ccc1OC)\C=N\Nc1ncnc(-n2nc(cc2C)C)c1

InChI:

InChI=1/C18H20N6O2/c1-12-7-13(2)24(23-12)18-9-17(19-11-20-18)22-21-10-14-5-6-15(25-3)16(8-14)26-4/h5-11H,1-4H3,(H,19,20,22)/b21-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.82 kcal/mol

Physical Properties
Molecular Weight: 352.398 g/mol	logS: -3.41374	SlogP: 2.74234	Reactive groups: 0

Topological Properties
Globularity: 0.00882754	Sterimol/B1: 2.51739	Sterimol/B2: 2.69585	Sterimol/B3: 3.81741
Sterimol/B4: 7.22307	Sterimol/L: 19.9506

Surface and Volume Properties
Accessible surface: 659.082	Positive charged surface: 488.463	Negative charged surface: 170.619	Volume: 340.375
Hydrophobic surface: 515.073	Hydrophilic surface: 144.009

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.