MMsINC Database Search


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MMsINC code: MMs03241504

Type: Neutral
Formula: C₁₂H₁₅N₃S

SMILES:

s1cc(nc1NCCc1ccc(nc1)C)C

InChI:

InChI=1/C12H15N3S/c1-9-3-4-11(7-14-9)5-6-13-12-15-10(2)8-16-12/h3-4,7-8H,5-6H2,1-2H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.7747 kcal/mol

Physical Properties
Molecular Weight: 233.339 g/mol	logS: -1.85072	SlogP: 2.80951	Reactive groups: 0

Topological Properties
Globularity: 0.0462352	Sterimol/B1: 3.04207	Sterimol/B2: 3.42165	Sterimol/B3: 3.81702
Sterimol/B4: 4.47677	Sterimol/L: 16.6745

Surface and Volume Properties
Accessible surface: 483.134	Positive charged surface: 307.289	Negative charged surface: 175.845	Volume: 232.25
Hydrophobic surface: 421.395	Hydrophilic surface: 61.739

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.