MMsINC Database Search


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MMsINC code: MMs02187693

Type: Neutral
Formula: C₁₄H₁₉N₄+

SMILES:

[n+]1(ccccc1C)Cc1cnc(nc1N)CCC

InChI:

InChI=1/C14H19N4/c1-3-6-13-16-9-12(14(15)17-13)10-18-8-5-4-7-11(18)2/h4-5,7-9H,3,6,10H2,1-2H3,(H2,15,16,17)/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3255 kcal/mol

Physical Properties
Molecular Weight: 243.334 g/mol	logS: -1.72193	SlogP: 1.92189	Reactive groups: 0

Topological Properties
Globularity: 0.0815271	Sterimol/B1: 3.89489	Sterimol/B2: 4.11976	Sterimol/B3: 4.26604
Sterimol/B4: 4.28307	Sterimol/L: 14.7242

Surface and Volume Properties
Accessible surface: 499.304	Positive charged surface: 358.932	Negative charged surface: 140.372	Volume: 255.375
Hydrophobic surface: 379.874	Hydrophilic surface: 119.43

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.