MMsINC Database Search


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MMsINC code: MMs00129569

Type: Neutral
Formula: C₁₀H₁₂N₄S

SMILES:

S(CC)c1nnc(n1C)-c1ccncc1

InChI:

InChI=1/C10H12N4S/c1-3-15-10-13-12-9(14(10)2)8-4-6-11-7-5-8/h4-7H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.9995 kcal/mol

Physical Properties
Molecular Weight: 220.3 g/mol	logS: -3.25526	SlogP: 2.3483	Reactive groups: 0

Topological Properties
Globularity: 0.0176417	Sterimol/B1: 2.45112	Sterimol/B2: 2.52593	Sterimol/B3: 3.92444
Sterimol/B4: 3.99535	Sterimol/L: 14.4971

Surface and Volume Properties
Accessible surface: 428.446	Positive charged surface: 300.134	Negative charged surface: 128.312	Volume: 211
Hydrophobic surface: 317.744	Hydrophilic surface: 110.702

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.