MMsINC Database Search


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MMsINC code: MMs02799589

Type: Neutral
Formula: C₁₇H₂₀N₆

SMILES:

n1cnc2n(nnc2c1NC1CCCCC1)Cc1ccccc1

InChI:

InChI=1/C17H20N6/c1-3-7-13(8-4-1)11-23-17-15(21-22-23)16(18-12-19-17)20-14-9-5-2-6-10-14/h1,3-4,7-8,12,14H,2,5-6,9-11H2,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5527 kcal/mol

Physical Properties
Molecular Weight: 308.389 g/mol	logS: -4.06479	SlogP: 3.2806	Reactive groups: 0

Topological Properties
Globularity: 0.0764018	Sterimol/B1: 2.70298	Sterimol/B2: 2.99663	Sterimol/B3: 5.29262
Sterimol/B4: 5.59586	Sterimol/L: 16.9512

Surface and Volume Properties
Accessible surface: 568.454	Positive charged surface: 394.729	Negative charged surface: 173.726	Volume: 303
Hydrophobic surface: 446.264	Hydrophilic surface: 122.19

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.