MMsINC Database Search


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MMsINC code: MMs00103371

Type: Neutral
Formula: C₁₄H₁₃N₃S

SMILES:

S(Cc1ccccc1C#N)c1nc(cc(n1)C)C

InChI:

InChI=1/C14H13N3S/c1-10-7-11(2)17-14(16-10)18-9-13-6-4-3-5-12(13)8-15/h3-7H,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.5333 kcal/mol

Physical Properties
Molecular Weight: 255.345 g/mol	logS: -4.65649	SlogP: 3.52382	Reactive groups: 0

Topological Properties
Globularity: 0.0954448	Sterimol/B1: 1.97528	Sterimol/B2: 3.69961	Sterimol/B3: 5.34394
Sterimol/B4: 7.11215	Sterimol/L: 15.0287

Surface and Volume Properties
Accessible surface: 501.939	Positive charged surface: 279.651	Negative charged surface: 222.288	Volume: 251.25
Hydrophobic surface: 379.263	Hydrophilic surface: 122.676

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.