MMsINC Database Search


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MMsINC code: MMs01064951

Type: Neutral
Formula: C₁₇H₁₉N₅

SMILES:

n1cnc2n3CCCCc3nc2c1NCc1ccc(cc1)C

InChI:

InChI=1/C17H19N5/c1-12-5-7-13(8-6-12)10-18-16-15-17(20-11-19-16)22-9-3-2-4-14(22)21-15/h5-8,11H,2-4,9-10H2,1H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4707 kcal/mol

Physical Properties
Molecular Weight: 293.374 g/mol	logS: -4.13472	SlogP: 3.61589	Reactive groups: 0

Topological Properties
Globularity: 0.0439622	Sterimol/B1: 2.71306	Sterimol/B2: 3.59934	Sterimol/B3: 3.66336
Sterimol/B4: 7.5801	Sterimol/L: 17.5364

Surface and Volume Properties
Accessible surface: 568.344	Positive charged surface: 423.97	Negative charged surface: 144.375	Volume: 293.625
Hydrophobic surface: 465.099	Hydrophilic surface: 103.245

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.