MMsINC Database Search


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MMsINC code: MMs00354774

Type: Neutral
Formula: C₂₀H₂₀N₆O₂

SMILES:

O(C)c1cc(ccc1OC)/C(=N/Nc1nc2[nH]c3c(cc(cc3)C)c2nn1)/C

InChI:

InChI=1/C20H20N6O2/c1-11-5-7-15-14(9-11)18-19(21-15)22-20(26-24-18)25-23-12(2)13-6-8-16(27-3)17(10-13)28-4/h5-10H,1-4H3,(H2,21,22,25,26)/b23-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.576 kcal/mol

Physical Properties
Molecular Weight: 376.42 g/mol	logS: -6.25505	SlogP: 3.66782	Reactive groups: 0

Topological Properties
Globularity: 0.00452185	Sterimol/B1: 2.51226	Sterimol/B2: 2.51504	Sterimol/B3: 3.45411
Sterimol/B4: 7.52838	Sterimol/L: 20.831

Surface and Volume Properties
Accessible surface: 671.29	Positive charged surface: 452.991	Negative charged surface: 212.671	Volume: 357
Hydrophobic surface: 531.825	Hydrophilic surface: 139.465

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	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.