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MMsINC code: MMs02211764

Type: Neutral
Formula: C₁₄H₁₆N₅S+

SMILES:

S(C\C(=N/NC(=[NH2+])N)\c1ccccc1)c1ncccc1

InChI:

InChI=1/C14H15N5S/c15-14(16)19-18-12(11-6-2-1-3-7-11)10-20-13-8-4-5-9-17-13/h1-9H,10H2,(H4,15,16,19)/p+1/b18-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.30325 kcal/mol

Physical Properties
Molecular Weight: 286.383 g/mol	logS: -4.06149	SlogP: 0.2414	Reactive groups: 0

Topological Properties
Globularity: 0.109113	Sterimol/B1: 2.4871	Sterimol/B2: 3.68437	Sterimol/B3: 4.05235
Sterimol/B4: 9.40171	Sterimol/L: 15.2045

Surface and Volume Properties
Accessible surface: 552.597	Positive charged surface: 369.97	Negative charged surface: 182.626	Volume: 278
Hydrophobic surface: 363.486	Hydrophilic surface: 189.111

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs02211765
NANOSIN-ZINC04750648