MMsINC Database Search


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MMsINC code: MMs01976338

Type: Neutral
Formula: C₁₃H₁₃N₄+

SMILES:

[n+]1(ccccc1-n1nc(c2cccnc12)C)C

InChI:

InChI=1/C13H13N4/c1-10-11-6-5-8-14-13(11)17(15-10)12-7-3-4-9-16(12)2/h3-9H,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3546 kcal/mol

Physical Properties
Molecular Weight: 225.275 g/mol	logS: -2.60052	SlogP: 1.91262	Reactive groups: 0

Topological Properties
Globularity: 0.117472	Sterimol/B1: 2.4571	Sterimol/B2: 2.52936	Sterimol/B3: 4.49449
Sterimol/B4: 7.52458	Sterimol/L: 12.4439

Surface and Volume Properties
Accessible surface: 447.788	Positive charged surface: 315.565	Negative charged surface: 127.086	Volume: 225.5
Hydrophobic surface: 388.42	Hydrophilic surface: 59.368

Pharmacophoric Properties
Hydrogen bond donors: 0	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.