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MMsINC code: MMs00548353

Type: Neutral
Formula: C₁₃H₁₈N₄

SMILES:

[nH]1c2c(nc1)cc(cc2N)CN1CCCCC1

InChI:

InChI=1/C13H18N4/c14-11-6-10(7-12-13(11)16-9-15-12)8-17-4-2-1-3-5-17/h6-7,9H,1-5,8,14H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.013 kcal/mol

Physical Properties
Molecular Weight: 230.315 g/mol	logS: -2.15106	SlogP: 2.3974	Reactive groups: 0

Topological Properties
Globularity: 0.11477	Sterimol/B1: 2.76371	Sterimol/B2: 3.55414	Sterimol/B3: 4.5405
Sterimol/B4: 4.76828	Sterimol/L: 13.498

Surface and Volume Properties
Accessible surface: 460.17	Positive charged surface: 366.734	Negative charged surface: 93.4364	Volume: 232.5
Hydrophobic surface: 345.773	Hydrophilic surface: 114.397

Pharmacophoric Properties
Hydrogen bond donors: 3	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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Ions/Tautomers related molecules

MMs00548355
CHEMBLOCK-ZINC04343982