MMsINC Database Search


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MMsINC code: MMs00098171

Type: Neutral
Formula: C₁₂H₁₃N₃S

SMILES:

S=C1NN=C(N1CC=C)c1cc(ccc1)C

InChI:

InChI=1/C12H13N3S/c1-3-7-15-11(13-14-12(15)16)10-6-4-5-9(2)8-10/h3-6,8H,1,7H2,2H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0682 kcal/mol

Physical Properties
Molecular Weight: 231.323 g/mol	logS: -4.03262	SlogP: 2.03272	Reactive groups: 0

Topological Properties
Globularity: 0.0409529	Sterimol/B1: 2.79724	Sterimol/B2: 2.94299	Sterimol/B3: 4.70911
Sterimol/B4: 4.97947	Sterimol/L: 13.1691

Surface and Volume Properties
Accessible surface: 443.761	Positive charged surface: 235.684	Negative charged surface: 208.077	Volume: 226.25
Hydrophobic surface: 263.339	Hydrophilic surface: 180.422

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.