MMsINC Database Search


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MMsINC code: MMs02070097

Type: Neutral
Formula: C₁₄H₁₃N₄S+

SMILES:

S(C)c1nnc(cc1)-c1ccc(-n2cc[nH+]c2)cc1

InChI:

InChI=1/C14H12N4S/c1-19-14-7-6-13(16-17-14)11-2-4-12(5-3-11)18-9-8-15-10-18/h2-10H,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0454 kcal/mol

Physical Properties
Molecular Weight: 269.352 g/mol	logS: -4.1451	SlogP: 2.4703	Reactive groups: 0

Topological Properties
Globularity: 0.0108956	Sterimol/B1: 2.481	Sterimol/B2: 2.5278	Sterimol/B3: 3.00608
Sterimol/B4: 5.22381	Sterimol/L: 17.8629

Surface and Volume Properties
Accessible surface: 505.001	Positive charged surface: 318.084	Negative charged surface: 182.222	Volume: 260.625
Hydrophobic surface: 311.069	Hydrophilic surface: 193.932

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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

MMs02070098
IFLAB-ZINC05143128