MMsINC Database Search


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MMsINC code: MMs01349646

Type: Neutral
Formula: C₁₄H₁₃N₃S

SMILES:

s1c2ncnc(Nc3cc(ccc3C)C)c2cc1

InChI:

InChI=1/C14H13N3S/c1-9-3-4-10(2)12(7-9)17-13-11-5-6-18-14(11)16-8-15-13/h3-8H,1-2H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2803 kcal/mol

Physical Properties
Molecular Weight: 255.345 g/mol	logS: -5.11864	SlogP: 4.05174	Reactive groups: 0

Topological Properties
Globularity: 0.0367037	Sterimol/B1: 2.14701	Sterimol/B2: 2.7844	Sterimol/B3: 3.3736
Sterimol/B4: 7.2762	Sterimol/L: 13.5772

Surface and Volume Properties
Accessible surface: 469.518	Positive charged surface: 257.694	Negative charged surface: 206.655	Volume: 244.5
Hydrophobic surface: 399.612	Hydrophilic surface: 69.906

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.