MMsINC Database Search


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MMsINC code: MMs00782104

Type: Neutral
Formula: C₁₅H₁₇N₃S

SMILES:

S=C(Nc1cc(ccc1C)C)Nc1ncccc1C

InChI:

InChI=1/C15H17N3S/c1-10-6-7-11(2)13(9-10)17-15(19)18-14-12(3)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)=111.956 kcal/mol

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

Topological Properties
Globularity: 0.0515536	Sterimol/B1: 2.14486	Sterimol/B2: 2.72639	Sterimol/B3: 3.88851
Sterimol/B4: 7.57127	Sterimol/L: 14.6265

Surface and Volume Properties
Accessible surface: 512.602	Positive charged surface: 319.917	Negative charged surface: 192.685	Volume: 268
Hydrophobic surface: 438.152	Hydrophilic surface: 74.45

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.