MMsINC Database Search


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MMsINC code: MMs01266233

Type: Neutral
Formula: C₁₇H₁₉N₅

SMILES:

[nH]1c2c(nc1CN1CCN(CC1)c1ncccc1)cccc2

InChI:

InChI=1/C17H19N5/c1-2-6-15-14(5-1)19-16(20-15)13-21-9-11-22(12-10-21)17-7-3-4-8-18-17/h1-8H,9-13H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.742 kcal/mol

Physical Properties
Molecular Weight: 293.374 g/mol	logS: -2.43156	SlogP: 2.5465	Reactive groups: 0

Topological Properties
Globularity: 0.0839899	Sterimol/B1: 2.68989	Sterimol/B2: 3.53284	Sterimol/B3: 4.15939
Sterimol/B4: 6.37115	Sterimol/L: 16.6601

Surface and Volume Properties
Accessible surface: 552.849	Positive charged surface: 390.948	Negative charged surface: 161.901	Volume: 290.875
Hydrophobic surface: 480.256	Hydrophilic surface: 72.593

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01266235
ENAMINE-ZINC02636890