MMsINC Database Search


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MMsINC code: MMs00353311

Type: Neutral
Formula: C₂₀H₂₀N₆

SMILES:

[nH]1c2c(c3nnc(nc13)N\N=C\c1ccc(cc1)C(C)(C)C)cccc2

InChI:

InChI=1/C20H20N6/c1-20(2,3)14-10-8-13(9-11-14)12-21-25-19-23-18-17(24-26-19)15-6-4-5-7-16(15)22-18/h4-12H,1-3H3,(H2,22,23,25,26)/b21-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.251 kcal/mol

Physical Properties
Molecular Weight: 344.422 g/mol	logS: -7.39379	SlogP: 4.2496	Reactive groups: 0

Topological Properties
Globularity: 0.0133838	Sterimol/B1: 2.37535	Sterimol/B2: 4.33582	Sterimol/B3: 4.87388
Sterimol/B4: 4.91348	Sterimol/L: 20.7165

Surface and Volume Properties
Accessible surface: 629.929	Positive charged surface: 379.236	Negative charged surface: 244.779	Volume: 344.125
Hydrophobic surface: 433.87	Hydrophilic surface: 196.059

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.