MMsINC Database Search


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MMsINC code: MMs02064319

Type: Neutral
Formula: C₁₃H₁₅N₃OS

SMILES:

S(Cc1cccnc1)C=1NC(=O)C(CC)=C(N=1)C

InChI:

InChI=1/C13H15N3OS/c1-3-11-9(2)15-13(16-12(11)17)18-8-10-5-4-6-14-7-10/h4-7H,3,8H2,1-2H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.95228 kcal/mol

Physical Properties
Molecular Weight: 261.349 g/mol	logS: -3.06253	SlogP: 2.751	Reactive groups: 0

Topological Properties
Globularity: 0.0621992	Sterimol/B1: 2.50757	Sterimol/B2: 4.11472	Sterimol/B3: 4.35527
Sterimol/B4: 4.73476	Sterimol/L: 16.4011

Surface and Volume Properties
Accessible surface: 492.838	Positive charged surface: 325.251	Negative charged surface: 167.587	Volume: 247.875
Hydrophobic surface: 339.43	Hydrophilic surface: 153.408

Pharmacophoric Properties
Hydrogen bond donors: 1	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.