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MMsINC code: MMs02016426

Type: Neutral
Formula: C₁₃H₁₃N₆+

SMILES:

[nH+]1c2ncnc(N\N=C\c3ccccc3C)c2[nH]c1

InChI:

InChI=1/C13H12N6/c1-9-4-2-3-5-10(9)6-18-19-13-11-12(15-7-14-11)16-8-17-13/h2-8H,1H3,(H2,14,15,16,17,19)/p+1/b18-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.007 kcal/mol

Physical Properties
Molecular Weight: 253.289 g/mol	logS: -3.85476	SlogP: 1.52642	Reactive groups: 0

Topological Properties
Globularity: 0.00337779	Sterimol/B1: 2.38315	Sterimol/B2: 2.38339	Sterimol/B3: 3.0029
Sterimol/B4: 6.1029	Sterimol/L: 15.7916

Surface and Volume Properties
Accessible surface: 485.187	Positive charged surface: 361.906	Negative charged surface: 123.281	Volume: 246.875
Hydrophobic surface: 273.413	Hydrophilic surface: 211.774

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

MMs02016427
IFLAB-ZINC04106454