MMsINC Database Search


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MMsINC code: MMs02210311

Type: Neutral
Formula: C₂₀H₂₀N₆

SMILES:

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

InChI:

InChI=1/C20H20N6/c1-12(2)14-8-10-15(11-9-14)13(3)23-25-20-22-19-18(24-26-20)16-6-4-5-7-17(16)21-19/h4-12H,1-3H3,(H2,21,22,25,26)/b23-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.058 kcal/mol

Physical Properties
Molecular Weight: 344.422 g/mol	logS: -7.18473	SlogP: 4.4656	Reactive groups: 0

Topological Properties
Globularity: 0.0142781	Sterimol/B1: 2.3743	Sterimol/B2: 3.57605	Sterimol/B3: 4.87493
Sterimol/B4: 6.06982	Sterimol/L: 20.7132

Surface and Volume Properties
Accessible surface: 635.026	Positive charged surface: 375.053	Negative charged surface: 253.839	Volume: 340.75
Hydrophobic surface: 470.05	Hydrophilic surface: 164.976

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.