MMsINC Database Search


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MMsINC code: MMs03186595

Type: Neutral
Formula: C₁₇H₂₀N₆

SMILES:

n1cnc2n(nnc2c1N1CCCCC1C)Cc1ccccc1

InChI:

InChI=1/C17H20N6/c1-13-7-5-6-10-22(13)16-15-17(19-12-18-16)23(21-20-15)11-14-8-3-2-4-9-14/h2-4,8-9,12-13H,5-7,10-11H2,1H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.276 kcal/mol

Physical Properties
Molecular Weight: 308.389 g/mol	logS: -3.80596	SlogP: 2.9148	Reactive groups: 0

Topological Properties
Globularity: 0.106956	Sterimol/B1: 2.45083	Sterimol/B2: 4.25571	Sterimol/B3: 4.41791
Sterimol/B4: 6.02289	Sterimol/L: 15.5102

Surface and Volume Properties
Accessible surface: 556.274	Positive charged surface: 383.601	Negative charged surface: 172.673	Volume: 302.375
Hydrophobic surface: 440.307	Hydrophilic surface: 115.967

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.