MMsINC Database Search


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MMsINC code: MMs03721170

Type: Neutral
Formula: C₁₇H₂₀N₆

SMILES:

[nH]1nc2nc(nc(c2c1N)-c1ccccc1)N1CCC(CC1)C

InChI:

InChI=1/C17H20N6/c1-11-7-9-23(10-8-11)17-19-14(12-5-3-2-4-6-12)13-15(18)21-22-16(13)20-17/h2-6,11H,7-10H2,1H3,(H3,18,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.658 kcal/mol

Physical Properties
Molecular Weight: 308.389 g/mol	logS: -5.5608	SlogP: 2.8384	Reactive groups: 0

Topological Properties
Globularity: 0.0470707	Sterimol/B1: 2.97034	Sterimol/B2: 3.3628	Sterimol/B3: 4.30434
Sterimol/B4: 6.54771	Sterimol/L: 15.3123

Surface and Volume Properties
Accessible surface: 548.583	Positive charged surface: 385.531	Negative charged surface: 156.285	Volume: 299.25
Hydrophobic surface: 382.048	Hydrophilic surface: 166.535

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.