MMsINC Database Search


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MMsINC code: MMs00429227

Type: Neutral
Formula: C₁₇H₂₀N₆

SMILES:

n1c(nc2n(nnc2c1NC1CC1)Cc1ccccc1)C(C)C

InChI:

InChI=1/C17H20N6/c1-11(2)15-19-16(18-13-8-9-13)14-17(20-15)23(22-21-14)10-12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8496 kcal/mol

Physical Properties
Molecular Weight: 308.389 g/mol	logS: -3.54186	SlogP: 3.2337	Reactive groups: 0

Topological Properties
Globularity: 0.125997	Sterimol/B1: 2.86753	Sterimol/B2: 2.90855	Sterimol/B3: 5.1505
Sterimol/B4: 7.69522	Sterimol/L: 15.2926

Surface and Volume Properties
Accessible surface: 578.578	Positive charged surface: 368.237	Negative charged surface: 210.341	Volume: 309.75
Hydrophobic surface: 404.62	Hydrophilic surface: 173.958

Pharmacophoric Properties
Hydrogen bond donors: 1	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.