MMsINC Database Search


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MMsINC code: MMs00786258

Type: Neutral
Formula: C₂₂H₂₀N₆

SMILES:

n1c2c(cccc2N\N=C(/C(=N\Nc2c3ncccc3ccc2)/C)\C)ccc1

InChI:

InChI=1/C22H20N6/c1-15(25-27-19-11-3-7-17-9-5-13-23-21(17)19)16(2)26-28-20-12-4-8-18-10-6-14-24-22(18)20/h3-14,27-28H,1-2H3/b25-15+,26-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.233 kcal/mol

Physical Properties
Molecular Weight: 368.444 g/mol	logS: -4.67688	SlogP: 5.0588	Reactive groups: 0

Topological Properties
Globularity: 0.00230571	Sterimol/B1: 2.51205	Sterimol/B2: 2.5128	Sterimol/B3: 3.26088
Sterimol/B4: 6.94597	Sterimol/L: 20.5014

Surface and Volume Properties
Accessible surface: 664.247	Positive charged surface: 410.084	Negative charged surface: 243.261	Volume: 361.25
Hydrophobic surface: 599.397	Hydrophilic surface: 64.85

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.