MMsINC Database Search


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MMsINC code: MMs01429005

Type: Tautomer
Formula: C₂₂H₁₇N₅

SMILES:

[nH]1nc(c(c1-c1ccncc1)-c1nc2c(n1C)cccc2)-c1ccccc1

InChI:

InChI=1/C22H17N5/c1-27-18-10-6-5-9-17(18)24-22(27)19-20(15-7-3-2-4-8-15)25-26-21(19)16-11-13-23-14-12-16/h2-14H,1H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3069 kcal/mol

Physical Properties
Molecular Weight: 351.413 g/mol	logS: -6.35251	SlogP: 5.0516	Reactive groups: 0

Topological Properties
Globularity: 0.147278	Sterimol/B1: 2.36797	Sterimol/B2: 5.47433	Sterimol/B3: 5.93698
Sterimol/B4: 6.62211	Sterimol/L: 14.8294

Surface and Volume Properties
Accessible surface: 587.823	Positive charged surface: 372.998	Negative charged surface: 214.826	Volume: 343.125
Hydrophobic surface: 500.592	Hydrophilic surface: 87.231

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: 0

search links for this molecule:

Parent related molecule:

MMs01429004
ENAMINE-ZINC03416216