MMsINC Database Search


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MMsINC code: MMs03911998

Type: Neutral
Formula: C₁₂H₁₁N₃S

SMILES:

s1cc(nc1C)-c1nc2c(n1C)cccc2

InChI:

InChI=1/C12H11N3S/c1-8-13-10(7-16-8)12-14-9-5-3-4-6-11(9)15(12)2/h3-7H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.4625 kcal/mol

Physical Properties
Molecular Weight: 229.307 g/mol	logS: -3.21497	SlogP: 3.36442	Reactive groups: 0

Topological Properties
Globularity: 0.0109246	Sterimol/B1: 2.50344	Sterimol/B2: 2.51177	Sterimol/B3: 3.52619
Sterimol/B4: 5.17351	Sterimol/L: 14.1232

Surface and Volume Properties
Accessible surface: 436.965	Positive charged surface: 253.726	Negative charged surface: 183.239	Volume: 219.625
Hydrophobic surface: 407.988	Hydrophilic surface: 28.977

Pharmacophoric Properties
Hydrogen bond donors: 0	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.