MMsINC Database Search


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MMsINC code: MMs00044345

Type: Neutral
Formula: C₁₂H₁₃N₃S

SMILES:

S(c1cc(N)ccc1)c1nc(cc(n1)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8618 kcal/mol

Physical Properties
Molecular Weight: 231.323 g/mol	logS: -4.0824	SlogP: 2.82684	Reactive groups: 0

Topological Properties
Globularity: 0.145756	Sterimol/B1: 2.13556	Sterimol/B2: 3.69662	Sterimol/B3: 4.47955
Sterimol/B4: 7.12334	Sterimol/L: 13.1289

Surface and Volume Properties
Accessible surface: 459.655	Positive charged surface: 281.965	Negative charged surface: 177.69	Volume: 226.25
Hydrophobic surface: 339.442	Hydrophilic surface: 120.213

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.