MMsINC Database Search


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MMsINC code: MMs01279843

Type: Neutral
Formula: C₁₅H₁₃N₄S+

SMILES:

Sc1[nH+]c(cn1\N=C\c1ccncc1)-c1ccccc1

InChI:

InChI=1/C15H12N4S/c20-15-18-14(13-4-2-1-3-5-13)11-19(15)17-10-12-6-8-16-9-7-12/h1-11H,(H,18,20)/p+1/b17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4366 kcal/mol

Physical Properties
Molecular Weight: 281.363 g/mol	logS: -4.62262	SlogP: 2.5351	Reactive groups: 0

Topological Properties
Globularity: 0.0164137	Sterimol/B1: 2.56731	Sterimol/B2: 3.34086	Sterimol/B3: 3.3414
Sterimol/B4: 7.14013	Sterimol/L: 16.3572

Surface and Volume Properties
Accessible surface: 529.249	Positive charged surface: 322.068	Negative charged surface: 207.181	Volume: 270.5
Hydrophobic surface: 382.293	Hydrophilic surface: 146.956

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

MMs01279844
ENAMINE-ZINC02657306