MMsINC Database Search


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MMsINC code: MMs00257874

Type: Neutral
Formula: C₁₃H₁₄N₄S

SMILES:

S=C(NCC=C)N1CCn2c3c(nc12)cccc3

InChI:

InChI=1/C13H14N4S/c1-2-7-14-13(18)17-9-8-16-11-6-4-3-5-10(11)15-12(16)17/h2-6H,1,7-9H2,(H,14,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.6048 kcal/mol

Physical Properties
Molecular Weight: 258.349 g/mol	logS: -4.3363	SlogP: 2.1832	Reactive groups: 0

Topological Properties
Globularity: 0.0261608	Sterimol/B1: 2.25782	Sterimol/B2: 3.03329	Sterimol/B3: 3.16379
Sterimol/B4: 7.12522	Sterimol/L: 14.1222

Surface and Volume Properties
Accessible surface: 488.282	Positive charged surface: 293.651	Negative charged surface: 194.631	Volume: 246.125
Hydrophobic surface: 333.196	Hydrophilic surface: 155.086

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.