MMsINC Database Search


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MMsINC code: MMs02215543

Type: Neutral
Formula: C₉H₁₃N₃S

SMILES:

S=C(Nc1ccccc1)NN(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5669 kcal/mol

Physical Properties
Molecular Weight: 195.29 g/mol	logS: -2.23613	SlogP: 1.4496	Reactive groups: 0

Topological Properties
Globularity: 0.0711318	Sterimol/B1: 2.1604	Sterimol/B2: 3.60536	Sterimol/B3: 4.32245
Sterimol/B4: 5.10332	Sterimol/L: 12.5112

Surface and Volume Properties
Accessible surface: 416.574	Positive charged surface: 278.002	Negative charged surface: 138.571	Volume: 194.875
Hydrophobic surface: 331.206	Hydrophilic surface: 85.368

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.