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MMsINC code: MMs01920737

Type: Tautomer
Formula: C₁₇H₂₁N₅

SMILES:

[nH]1c2c(ncnc2NCCN2CCCCC2)c2c1cccc2

InChI:

InChI=1/C17H21N5/c1-4-9-22(10-5-1)11-8-18-17-16-15(19-12-20-17)13-6-2-3-7-14(13)21-16/h2-3,6-7,12,21H,1,4-5,8-11H2,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.0281 kcal/mol

Physical Properties
Molecular Weight: 295.39 g/mol	logS: -3.15288	SlogP: 3.0089	Reactive groups: 0

Topological Properties
Globularity: 0.0221047	Sterimol/B1: 3.06426	Sterimol/B2: 3.30318	Sterimol/B3: 4.23894
Sterimol/B4: 5.56968	Sterimol/L: 18.4761

Surface and Volume Properties
Accessible surface: 570.911	Positive charged surface: 418.827	Negative charged surface: 146.241	Volume: 296
Hydrophobic surface: 465.705	Hydrophilic surface: 105.206

Pharmacophoric Properties
Hydrogen bond donors: 2	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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Parent related molecule:

MMs01920736
IBS-ZINC05067366