MMsINC Database Search


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MMsINC code: MMs01083376

Type: Neutral
Formula: C₁₀H₁₃N₃S

SMILES:

S1C(CN=C1Nc1ccccc1N)C

InChI:

InChI=1/C10H13N3S/c1-7-6-12-10(14-7)13-9-5-3-2-4-8(9)11/h2-5,7H,6,11H2,1H3,(H,12,13)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5754 kcal/mol

Physical Properties
Molecular Weight: 207.301 g/mol	logS: -2.92651	SlogP: 2.172	Reactive groups: 0

Topological Properties
Globularity: 0.0326713	Sterimol/B1: 2.40409	Sterimol/B2: 3.55005	Sterimol/B3: 3.73395
Sterimol/B4: 4.90093	Sterimol/L: 12.9281

Surface and Volume Properties
Accessible surface: 416.585	Positive charged surface: 272.307	Negative charged surface: 144.278	Volume: 198.625
Hydrophobic surface: 276.192	Hydrophilic surface: 140.393

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.