MMsINC Database Search


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MMsINC code: MMs03434686

Type: Neutral
Formula: C₁₆H₁₉N₄+

SMILES:

[n+]1([nH]c(cc1N)C)-c1nc2c(cc(cc2C)C)c(c1)C

InChI:

InChI=1/C16H18N4/c1-9-5-11(3)16-13(6-9)10(2)7-15(18-16)20-14(17)8-12(4)19-20/h5-8H,1-4H3,(H2,17,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2807 kcal/mol

Physical Properties
Molecular Weight: 267.356 g/mol	logS: -3.86804	SlogP: 2.65548	Reactive groups: 0

Topological Properties
Globularity: 0.0251562	Sterimol/B1: 2.8864	Sterimol/B2: 2.94959	Sterimol/B3: 5.20002
Sterimol/B4: 5.40767	Sterimol/L: 15.5079

Surface and Volume Properties
Accessible surface: 517.713	Positive charged surface: 331.116	Negative charged surface: 181.286	Volume: 273.5
Hydrophobic surface: 419.676	Hydrophilic surface: 98.037

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: no related molecules available.