MMsINC Database Search


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MMsINC code: MMs00469881

Type: Neutral
Formula: C₁₀H₁₁N₃S

SMILES:

s1c2c(nc1\N=C\N(C)C)cccc2

InChI:

InChI=1/C10H11N3S/c1-13(2)7-11-10-12-8-5-3-4-6-9(8)14-10/h3-7H,1-2H3/b11-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.8512 kcal/mol

Physical Properties
Molecular Weight: 205.285 g/mol	logS: -2.75888	SlogP: 2.5177	Reactive groups: 0

Topological Properties
Globularity: 0.00914995	Sterimol/B1: 2.51318	Sterimol/B2: 2.51344	Sterimol/B3: 2.55269
Sterimol/B4: 5.35011	Sterimol/L: 14.0583

Surface and Volume Properties
Accessible surface: 424.405	Positive charged surface: 293.163	Negative charged surface: 131.242	Volume: 199.875
Hydrophobic surface: 364.679	Hydrophilic surface: 59.726

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.