MMsINC Database Search


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MMsINC code: MMs03708803

Type: Neutral
Formula: C₁₄H₁₅N₄+

SMILES:

[n+]1([nH]c(c2c1nc(cc2N)C)C)-c1ccccc1

InChI:

InChI=1/C14H14N4/c1-9-8-12(15)13-10(2)17-18(14(13)16-9)11-6-4-3-5-7-11/h3-8H,1-2H3,(H2,15,16,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.224 kcal/mol

Physical Properties
Molecular Weight: 239.302 g/mol	logS: -3.68766	SlogP: 2.03864	Reactive groups: 0

Topological Properties
Globularity: 0.0497434	Sterimol/B1: 1.969	Sterimol/B2: 2.51253	Sterimol/B3: 3.24242
Sterimol/B4: 9.0253	Sterimol/L: 13.425

Surface and Volume Properties
Accessible surface: 470.695	Positive charged surface: 298.042	Negative charged surface: 167.608	Volume: 241.5
Hydrophobic surface: 383.442	Hydrophilic surface: 87.253

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.