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MMsINC code: MMs02539104

Type: Neutral
Formula: C₁₆H₁₉N₆+

SMILES:

[NH+]1(CCN(CC1)c1ncnc2[nH]cnc12)Cc1ccccc1

InChI:

InChI=1/C16H18N6/c1-2-4-13(5-3-1)10-21-6-8-22(9-7-21)16-14-15(18-11-17-14)19-12-20-16/h1-5,11-12H,6-10H2,(H,17,18,19,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0426 kcal/mol

Physical Properties
Molecular Weight: 295.37 g/mol	logS: -3.50085	SlogP: 0.5244	Reactive groups: 0

Topological Properties
Globularity: 0.0599339	Sterimol/B1: 2.99081	Sterimol/B2: 4.06455	Sterimol/B3: 4.10784
Sterimol/B4: 5.71386	Sterimol/L: 15.6371

Surface and Volume Properties
Accessible surface: 535.593	Positive charged surface: 425.057	Negative charged surface: 110.535	Volume: 293.125
Hydrophobic surface: 398.794	Hydrophilic surface: 136.799

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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

MMs02539106
NIH-ZINC06530542