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MMsINC code: MMs01949820

Type: Neutral
Formula: C₁₆H₁₃N₆+

SMILES:

[nH+]1c2c([nH]c1N\N=C\c1cc3nccnc3cc1)cccc2

InChI:

InChI=1/C16H12N6/c1-2-4-14-13(3-1)20-16(21-14)22-19-10-11-5-6-12-15(9-11)18-8-7-17-12/h1-10H,(H2,20,21,22)/p+1/b19-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.025 kcal/mol

Physical Properties
Molecular Weight: 289.322 g/mol	logS: -3.30316	SlogP: 2.3712	Reactive groups: 0

Topological Properties
Globularity: 3.9232e-07	Sterimol/B1: 2.09927	Sterimol/B2: 2.10411	Sterimol/B3: 4.01795
Sterimol/B4: 4.07006	Sterimol/L: 18.9125

Surface and Volume Properties
Accessible surface: 543.527	Positive charged surface: 372.449	Negative charged surface: 171.078	Volume: 277.125
Hydrophobic surface: 374.735	Hydrophilic surface: 168.792

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

MMs01949821
IBS-ZINC05455010