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MMsINC code: MMs01068234

Type: Neutral
Formula: C₁₇H₂₁N₅O₃

SMILES:

O=C1N(C=Nc2c1cccc2)CC(=O)NCC(=O)N1CCN(CC1)C

InChI:

InChI=1/C17H21N5O3/c1-20-6-8-21(9-7-20)16(24)10-18-15(23)11-22-12-19-14-5-3-2-4-13(14)17(22)25/h2-5,12H,6-11H2,1H3,(H,18,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.301 kcal/mol

Physical Properties
Molecular Weight: 343.387 g/mol	logS: -2.26762	SlogP: -0.3076	Reactive groups: 0

Topological Properties
Globularity: 0.0419439	Sterimol/B1: 2.41313	Sterimol/B2: 3.67481	Sterimol/B3: 3.71192
Sterimol/B4: 6.10406	Sterimol/L: 19.6307

Surface and Volume Properties
Accessible surface: 603.061	Positive charged surface: 449.833	Negative charged surface: 153.228	Volume: 322
Hydrophobic surface: 453.831	Hydrophilic surface: 149.23

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs01068235
CHEMDIV-ZINC06950264