MMsINC Database Search


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MMsINC code: MMs01752414

Type: Neutral
Formula: C₁₂H₁₅N₄S+

SMILES:

SC=1[N+]2(CCCCC2)C(=NN=1)c1ccncc1

InChI:

InChI=1/C12H14N4S/c17-12-15-14-11(10-4-6-13-7-5-10)16(12)8-2-1-3-9-16/h4-7H,1-3,8-9H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=605.584 kcal/mol

Physical Properties
Molecular Weight: 247.346 g/mol	logS: -2.67268	SlogP: 2.0433	Reactive groups: 0

Topological Properties
Globularity: 0.200704	Sterimol/B1: 3.49086	Sterimol/B2: 3.77108	Sterimol/B3: 3.95386
Sterimol/B4: 4.86835	Sterimol/L: 12.0519

Surface and Volume Properties
Accessible surface: 407.605	Positive charged surface: 265.791	Negative charged surface: 141.814	Volume: 221.5
Hydrophobic surface: 288.771	Hydrophilic surface: 118.834

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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.