MMsINC Database Search


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MMsINC code: MMs02235363

Type: Neutral
Formula: C₁₄H₁₄N₄S

SMILES:

S(CC)c1nc(nc2n(ncc12)-c1ccccc1)C

InChI:

InChI=1/C14H14N4S/c1-3-19-14-12-9-15-18(11-7-5-4-6-8-11)13(12)16-10(2)17-14/h4-9H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3026 kcal/mol

Physical Properties
Molecular Weight: 270.36 g/mol	logS: -4.70499	SlogP: 3.23592	Reactive groups: 0

Topological Properties
Globularity: 0.0232207	Sterimol/B1: 2.68331	Sterimol/B2: 2.68865	Sterimol/B3: 3.94416
Sterimol/B4: 5.85144	Sterimol/L: 16.3466

Surface and Volume Properties
Accessible surface: 514.976	Positive charged surface: 320.402	Negative charged surface: 189.166	Volume: 260.125
Hydrophobic surface: 422.407	Hydrophilic surface: 92.569

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.