MMsINC Database Search


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MMsINC code: MMs03899532

Type: Neutral
Formula: C₁₈H₁₇N₅S

SMILES:

s1c2CCCCc2c2c1nc(nc2Nc1cc2[nH]ncc2cc1)C

InChI:

InChI=1/C18H17N5S/c1-10-20-17(22-12-7-6-11-9-19-23-14(11)8-12)16-13-4-2-3-5-15(13)24-18(16)21-10/h6-9H,2-5H2,1H3,(H,19,23)(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3484 kcal/mol

Physical Properties
Molecular Weight: 335.435 g/mol	logS: -5.84807	SlogP: 4.49836	Reactive groups: 0

Topological Properties
Globularity: 0.0387569	Sterimol/B1: 2.36218	Sterimol/B2: 2.53546	Sterimol/B3: 3.52942
Sterimol/B4: 9.20828	Sterimol/L: 15.5376

Surface and Volume Properties
Accessible surface: 562.627	Positive charged surface: 358.956	Negative charged surface: 192.947	Volume: 311
Hydrophobic surface: 459.094	Hydrophilic surface: 103.533

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.