MMsINC Database Search


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MMsINC code: MMs02645645

Type: Neutral
Formula: C₁₂H₁₅N₄+

SMILES:

[n+]1(ccc(cc1)C)Cc1cnc(nc1N)C

InChI:

InChI=1/C12H15N4/c1-9-3-5-16(6-4-9)8-11-7-14-10(2)15-12(11)13/h3-7H,8H2,1-2H3,(H2,13,14,15)/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9406 kcal/mol

Physical Properties
Molecular Weight: 215.28 g/mol	logS: -1.16547	SlogP: 1.27784	Reactive groups: 0

Topological Properties
Globularity: 0.160702	Sterimol/B1: 2.53564	Sterimol/B2: 3.28227	Sterimol/B3: 4.75832
Sterimol/B4: 5.4511	Sterimol/L: 13.7689

Surface and Volume Properties
Accessible surface: 448.83	Positive charged surface: 328.118	Negative charged surface: 120.712	Volume: 219.625
Hydrophobic surface: 323.645	Hydrophilic surface: 125.185

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.