MMsINC Database Search


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MMsINC code: MMs01291116

Type: Neutral
Formula: C₉H₁₃N₃S

SMILES:

S=C(NCCc1ccccc1)NN

InChI:

InChI=1/C9H13N3S/c10-12-9(13)11-7-6-8-4-2-1-3-5-8/h1-5H,6-7,10H2,(H2,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.886 kcal/mol

Physical Properties
Molecular Weight: 195.29 g/mol	logS: -2.55469	SlogP: 0.56687	Reactive groups: 0

Topological Properties
Globularity: 0.07851	Sterimol/B1: 3.35449	Sterimol/B2: 3.58836	Sterimol/B3: 3.66524
Sterimol/B4: 4.59396	Sterimol/L: 13.8357

Surface and Volume Properties
Accessible surface: 419.213	Positive charged surface: 241.077	Negative charged surface: 178.136	Volume: 193.625
Hydrophobic surface: 242.409	Hydrophilic surface: 176.804

Pharmacophoric Properties
Hydrogen bond donors: 3	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.