MMsINC Database Search


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MMsINC code: MMs01333026

Type: Neutral
Formula: C₁₇H₁₈N₄S

SMILES:

s1c2CCCc2c2c1ncnc2N(CCc1ncccc1)C

InChI:

InChI=1/C17H18N4S/c1-21(10-8-12-5-2-3-9-18-12)16-15-13-6-4-7-14(13)22-17(15)20-11-19-16/h2-3,5,9,11H,4,6-8,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.375 kcal/mol

Physical Properties
Molecular Weight: 310.425 g/mol	logS: -4.08908	SlogP: 3.25381	Reactive groups: 0

Topological Properties
Globularity: 0.144391	Sterimol/B1: 2.05586	Sterimol/B2: 4.95378	Sterimol/B3: 6.12134
Sterimol/B4: 6.62726	Sterimol/L: 15.2219

Surface and Volume Properties
Accessible surface: 554.725	Positive charged surface: 395.702	Negative charged surface: 155.129	Volume: 300.875
Hydrophobic surface: 480.638	Hydrophilic surface: 74.087

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.