MMsINC Database Search


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MMsINC code: MMs00134312

Type: Neutral
Formula: C₁₁H₁₄N₄S

SMILES:

S(CC)c1nnc(n1CC)-c1ccncc1

InChI:

InChI=1/C11H14N4S/c1-3-15-10(9-5-7-12-8-6-9)13-14-11(15)16-4-2/h5-8H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.3329 kcal/mol

Physical Properties
Molecular Weight: 234.327 g/mol	logS: -3.58247	SlogP: 2.7384	Reactive groups: 0

Topological Properties
Globularity: 0.030404	Sterimol/B1: 2.18208	Sterimol/B2: 2.49376	Sterimol/B3: 3.39435
Sterimol/B4: 6.84087	Sterimol/L: 14.503

Surface and Volume Properties
Accessible surface: 446.74	Positive charged surface: 307.771	Negative charged surface: 138.969	Volume: 226.25
Hydrophobic surface: 322.42	Hydrophilic surface: 124.32

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.