MMsINC Database Search


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MMsINC code: MMs01394215

Type: Neutral
Formula: C₁₃H₁₇N₃S

SMILES:

s1cc(nc1NC)-c1cc(n(CC=C)c1C)C

InChI:

InChI=1/C13H17N3S/c1-5-6-16-9(2)7-11(10(16)3)12-8-17-13(14-4)15-12/h5,7-8H,1,6H2,2-4H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.7413 kcal/mol

Physical Properties
Molecular Weight: 247.366 g/mol	logS: -2.50813	SlogP: 3.72254	Reactive groups: 0

Topological Properties
Globularity: 0.041342	Sterimol/B1: 2.5057	Sterimol/B2: 2.99025	Sterimol/B3: 3.34402
Sterimol/B4: 7.04941	Sterimol/L: 13.867

Surface and Volume Properties
Accessible surface: 488.245	Positive charged surface: 311.181	Negative charged surface: 171.499	Volume: 252.25
Hydrophobic surface: 377.272	Hydrophilic surface: 110.973

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.