MMsINC Database Search


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MMsINC code: MMs00609009

Type: Neutral
Formula: C₁₅H₁₇N₄+

SMILES:

[nH+]1c2c(n(CC)c1NCc1ncccc1)cccc2

InChI:

InChI=1/C15H16N4/c1-2-19-14-9-4-3-8-13(14)18-15(19)17-11-12-7-5-6-10-16-12/h3-10H,2,11H2,1H3,(H,17,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=0.434064 kcal/mol

Physical Properties
Molecular Weight: 253.329 g/mol	logS: -3.06229	SlogP: 3.0152	Reactive groups: 0

Topological Properties
Globularity: 0.0226716	Sterimol/B1: 2.13053	Sterimol/B2: 2.54774	Sterimol/B3: 3.44767
Sterimol/B4: 7.56017	Sterimol/L: 15.673

Surface and Volume Properties
Accessible surface: 508.944	Positive charged surface: 355.164	Negative charged surface: 153.78	Volume: 261
Hydrophobic surface: 429.547	Hydrophilic surface: 79.397

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 3
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

MMs00609010
CHEMBRIDGE-ZINC00350251