MMsINC Database Search


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MMsINC code: MMs01053188

Type: Tautomer
Formula: C₁₄H₁₃N₃S

SMILES:

S(Cc1ccccc1C)c1[nH]c2cccnc2n1

InChI:

InChI=1/C14H13N3S/c1-10-5-2-3-6-11(10)9-18-14-16-12-7-4-8-15-13(12)17-14/h2-8H,9H2,1H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0688 kcal/mol

Physical Properties
Molecular Weight: 255.345 g/mol	logS: -5.64846	SlogP: 3.82502	Reactive groups: 0

Topological Properties
Globularity: 0.0612059	Sterimol/B1: 2.26048	Sterimol/B2: 3.71231	Sterimol/B3: 3.73237
Sterimol/B4: 6.24495	Sterimol/L: 16.2839

Surface and Volume Properties
Accessible surface: 485.503	Positive charged surface: 288.658	Negative charged surface: 196.845	Volume: 246.5
Hydrophobic surface: 377.234	Hydrophilic surface: 108.269

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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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Parent related molecule:

MMs01053187
CHEMDIV-ZINC06877694