MMsINC Database Search


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MMsINC code: MMs02226896

Type: Neutral
Formula: C₁₄H₁₅N₃S

SMILES:

S=C(Nc1ccccc1C)Nc1ccccc1N

InChI:

InChI=1/C14H15N3S/c1-10-6-2-4-8-12(10)16-14(18)17-13-9-5-3-7-11(13)15/h2-9H,15H2,1H3,(H2,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.85 kcal/mol

Physical Properties
Molecular Weight: 257.361 g/mol	logS: -4.35004	SlogP: 3.38612	Reactive groups: 0

Topological Properties
Globularity: 0.0286238	Sterimol/B1: 2.03425	Sterimol/B2: 2.74855	Sterimol/B3: 2.87877
Sterimol/B4: 6.82387	Sterimol/L: 14.3906

Surface and Volume Properties
Accessible surface: 481.425	Positive charged surface: 281.402	Negative charged surface: 200.023	Volume: 249.125
Hydrophobic surface: 359.118	Hydrophilic surface: 122.307

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 1	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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Ions/Tautomers related molecules: no related molecules available.