MMsINC Database Search


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MMsINC code: MMs03649429

Type: Neutral
Formula: C₉H₁₃N₃S

SMILES:

S(\C(=N\C)\Nc1nccc(c1)C)C

InChI:

InChI=1/C9H13N3S/c1-7-4-5-11-8(6-7)12-9(10-2)13-3/h4-6H,1-3H3,(H,10,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.7738 kcal/mol

Physical Properties
Molecular Weight: 195.29 g/mol	logS: -2.25662	SlogP: 2.15072	Reactive groups: 0

Topological Properties
Globularity: 0.0224725	Sterimol/B1: 2.51642	Sterimol/B2: 2.52839	Sterimol/B3: 3.66116
Sterimol/B4: 5.63938	Sterimol/L: 12.0897

Surface and Volume Properties
Accessible surface: 417.128	Positive charged surface: 293.983	Negative charged surface: 123.145	Volume: 196.125
Hydrophobic surface: 354.329	Hydrophilic surface: 62.799

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.