MMsINC Database Search


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MMsINC code: MMs02127900

Type: Neutral
Formula: C₁₀H₁₁N₃S

SMILES:

s1cc(nc1Nc1cccnc1)CC

InChI:

InChI=1/C10H11N3S/c1-2-8-7-14-10(12-8)13-9-4-3-5-11-6-9/h3-7H,2H2,1H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9076 kcal/mol

Physical Properties
Molecular Weight: 205.285 g/mol	logS: -1.73359	SlogP: 2.84407	Reactive groups: 0

Topological Properties
Globularity: 0.0455508	Sterimol/B1: 2.30717	Sterimol/B2: 2.91779	Sterimol/B3: 3.62938
Sterimol/B4: 4.56147	Sterimol/L: 13.8585

Surface and Volume Properties
Accessible surface: 415.773	Positive charged surface: 279.107	Negative charged surface: 136.666	Volume: 194.75
Hydrophobic surface: 332.178	Hydrophilic surface: 83.595

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.