MMsINC Database Search


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MMsINC code: MMs02134390

Type: Neutral
Formula: C₁₀H₁₃N₃S

SMILES:

s1c2c(ncnc2N(CC)CC)cc1

InChI:

InChI=1/C10H13N3S/c1-3-13(4-2)10-9-8(5-6-14-9)11-7-12-10/h5-7H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7506 kcal/mol

Physical Properties
Molecular Weight: 207.301 g/mol	logS: -2.65006	SlogP: 2.5375	Reactive groups: 0

Topological Properties
Globularity: 0.293559	Sterimol/B1: 2.10723	Sterimol/B2: 4.0274	Sterimol/B3: 4.50038
Sterimol/B4: 5.64631	Sterimol/L: 11.379

Surface and Volume Properties
Accessible surface: 409.127	Positive charged surface: 268.565	Negative charged surface: 140.562	Volume: 201.5
Hydrophobic surface: 295.992	Hydrophilic surface: 113.135

Pharmacophoric Properties
Hydrogen bond donors: 0	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.