MMsINC Database Search


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MMsINC code: MMs01929320

Type: Neutral
Formula: C₂₁H₂₁N₅

SMILES:

n12ncc(c1N=C(C=C2NCc1cccnc1)C(C)C)-c1ccccc1

InChI:

InChI=1/C21H21N5/c1-15(2)19-11-20(23-13-16-7-6-10-22-12-16)26-21(25-19)18(14-24-26)17-8-4-3-5-9-17/h3-12,14-15,23H,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.87 kcal/mol

Physical Properties
Molecular Weight: 343.434 g/mol	logS: -4.37198	SlogP: 4.5418	Reactive groups: 0

Topological Properties
Globularity: 0.0516267	Sterimol/B1: 2.70792	Sterimol/B2: 3.2257	Sterimol/B3: 4.46511
Sterimol/B4: 8.49173	Sterimol/L: 18.4901

Surface and Volume Properties
Accessible surface: 634.164	Positive charged surface: 427.549	Negative charged surface: 206.616	Volume: 346.625
Hydrophobic surface: 543.447	Hydrophilic surface: 90.717

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.