MMsINC Database Search


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MMsINC code: MMs00735395

Type: Neutral
Formula: C₁₅H₁₇N₃S

SMILES:

S=C(Nc1ccc(cc1C)C)Nc1ncccc1C

InChI:

InChI=1/C15H17N3S/c1-10-6-7-13(12(3)9-10)17-15(19)18-14-11(2)5-4-8-16-14/h4-9H,1-3H3,(H2,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.396 kcal/mol

Physical Properties
Molecular Weight: 271.388 g/mol	logS: -4.31667	SlogP: 3.81576	Reactive groups: 0

Topological Properties
Globularity: 0.034658	Sterimol/B1: 3.03721	Sterimol/B2: 3.0648	Sterimol/B3: 3.59786
Sterimol/B4: 5.88504	Sterimol/L: 15.7151

Surface and Volume Properties
Accessible surface: 512.714	Positive charged surface: 322.574	Negative charged surface: 190.14	Volume: 268.75
Hydrophobic surface: 436.184	Hydrophilic surface: 76.53

Pharmacophoric Properties
Hydrogen bond donors: 2	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.