MMsINC Database Search


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MMsINC code: MMs02095180

Type: Neutral
Formula: C₉H₉N₃S

SMILES:

s1ccc(C)c1-c1nc(ncc1)N

InChI:

InChI=1/C9H9N3S/c1-6-3-5-13-8(6)7-2-4-11-9(10)12-7/h2-5H,1H3,(H2,10,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.23086 kcal/mol

Physical Properties
Molecular Weight: 191.258 g/mol	logS: -2.78856	SlogP: 2.09572	Reactive groups: 0

Topological Properties
Globularity: 0.0112003	Sterimol/B1: 2.16886	Sterimol/B2: 2.18196	Sterimol/B3: 2.51209
Sterimol/B4: 6.17464	Sterimol/L: 11.4544

Surface and Volume Properties
Accessible surface: 377.817	Positive charged surface: 224.88	Negative charged surface: 152.937	Volume: 178
Hydrophobic surface: 273.441	Hydrophilic surface: 104.376

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.