MMsINC Database Search


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MMsINC code: MMs02545151

Type: Neutral
Formula: C₁₄H₁₅N₃S

SMILES:

S=C=Nc1c(n(nc1C)Cc1cc(ccc1)C)C

InChI:

InChI=1/C14H15N3S/c1-10-5-4-6-13(7-10)8-17-12(3)14(15-9-18)11(2)16-17/h4-7H,8H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8482 kcal/mol

Physical Properties
Molecular Weight: 257.361 g/mol	logS: -3.76712	SlogP: 3.85736	Reactive groups: 1

Topological Properties
Globularity: 0.141626	Sterimol/B1: 3.18555	Sterimol/B2: 3.28093	Sterimol/B3: 5.05333
Sterimol/B4: 5.98167	Sterimol/L: 14.4305

Surface and Volume Properties
Accessible surface: 494.065	Positive charged surface: 277.058	Negative charged surface: 217.007	Volume: 255
Hydrophobic surface: 364.266	Hydrophilic surface: 129.799

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Ions/Tautomers related molecules: no related molecules available.