MMsINC Database Search


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MMsINC code: MMs00883567

Type: Neutral
Formula: C₁₅H₁₇N₃S

SMILES:

s1cccc1CNc1cc2ncn(c2cc1)CCC

InChI:

InChI=1/C15H17N3S/c1-2-7-18-11-17-14-9-12(5-6-15(14)18)16-10-13-4-3-8-19-13/h3-6,8-9,11,16H,2,7,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.7273 kcal/mol

Physical Properties
Molecular Weight: 271.388 g/mol	logS: -3.5986	SlogP: 4.6527	Reactive groups: 0

Topological Properties
Globularity: 0.0348156	Sterimol/B1: 2.1655	Sterimol/B2: 2.94681	Sterimol/B3: 4.03699
Sterimol/B4: 6.15293	Sterimol/L: 17.6991

Surface and Volume Properties
Accessible surface: 525.931	Positive charged surface: 321.269	Negative charged surface: 204.662	Volume: 270.125
Hydrophobic surface: 455.836	Hydrophilic surface: 70.095

Pharmacophoric Properties
Hydrogen bond donors: 1	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.