MMsINC Database Search


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MMsINC code: MMs01336385

Type: Neutral
Formula: C₉H₁₃N₃S

SMILES:

S=C(Nc1ccccc1)N(N)CC

InChI:

InChI=1/C9H13N3S/c1-2-12(10)9(13)11-8-6-4-3-5-7-8/h3-7H,2,10H2,1H3,(H,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2638 kcal/mol

Physical Properties
Molecular Weight: 195.29 g/mol	logS: -2.95197	SlogP: 1.579	Reactive groups: 0

Topological Properties
Globularity: 0.0959962	Sterimol/B1: 3.37845	Sterimol/B2: 3.67846	Sterimol/B3: 4.15101
Sterimol/B4: 4.75687	Sterimol/L: 12.5028

Surface and Volume Properties
Accessible surface: 396.566	Positive charged surface: 229.544	Negative charged surface: 167.021	Volume: 193.75
Hydrophobic surface: 255.12	Hydrophilic surface: 141.446

Pharmacophoric Properties
Hydrogen bond donors: 2	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.