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MMsINC code: MMs01529422

Type: Neutral
Formula: C₁₄H₁₃N₄S+

SMILES:

s1cccc1-c1[nH+]c(n(\N=C\c2ccccc2)c1)N

InChI:

InChI=1/C14H12N4S/c15-14-17-12(13-7-4-8-19-13)10-18(14)16-9-11-5-2-1-3-6-11/h1-10H,(H2,15,17)/p+1/b16-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.283 kcal/mol

Physical Properties
Molecular Weight: 269.352 g/mol	logS: -4.20621	SlogP: 2.4951	Reactive groups: 0

Topological Properties
Globularity: 0.0170175	Sterimol/B1: 2.66047	Sterimol/B2: 2.81007	Sterimol/B3: 3.86662
Sterimol/B4: 5.93346	Sterimol/L: 16.95

Surface and Volume Properties
Accessible surface: 510.15	Positive charged surface: 299.431	Negative charged surface: 210.719	Volume: 257.125
Hydrophobic surface: 378.806	Hydrophilic surface: 131.344

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

MMs01529423
ENAMINE-ZINC03888411