MMsINC Database Search


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MMsINC code: MMs02770425

Type: Neutral
Formula: C₉H₁₂N₄S

SMILES:

S=C(N)c1nc(N2CCCC2)cnc1

InChI:

InChI=1/C9H12N4S/c10-9(14)7-5-11-6-8(12-7)13-3-1-2-4-13/h5-6H,1-4H2,(H2,10,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.392 kcal/mol

Physical Properties
Molecular Weight: 208.289 g/mol	logS: -1.11808	SlogP: 0.711	Reactive groups: 0

Topological Properties
Globularity: 0.0573283	Sterimol/B1: 2.92882	Sterimol/B2: 3.00762	Sterimol/B3: 3.27324
Sterimol/B4: 6.3862	Sterimol/L: 11.971

Surface and Volume Properties
Accessible surface: 395.829	Positive charged surface: 277.599	Negative charged surface: 118.23	Volume: 195.125
Hydrophobic surface: 221.461	Hydrophilic surface: 174.368

Pharmacophoric Properties
Hydrogen bond donors: 1	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.