MMsINC Database Search


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MMsINC code: MMs01530307

Type: Neutral
Formula: C₁₄H₁₂N₄S

SMILES:

s1c2c(nc1N\N=C(\C)/c1ncccc1)cccc2

InChI:

InChI=1/C14H12N4S/c1-10(11-6-4-5-9-15-11)17-18-14-16-12-7-2-3-8-13(12)19-14/h2-9H,1H3,(H,16,18)/b17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9672 kcal/mol

Physical Properties
Molecular Weight: 268.344 g/mol	logS: -3.4947	SlogP: 3.5274	Reactive groups: 0

Topological Properties
Globularity: 0.00284154	Sterimol/B1: 1.969	Sterimol/B2: 2.19218	Sterimol/B3: 2.51201
Sterimol/B4: 7.07626	Sterimol/L: 16.6687

Surface and Volume Properties
Accessible surface: 502.63	Positive charged surface: 291.932	Negative charged surface: 210.698	Volume: 251.125
Hydrophobic surface: 428.591	Hydrophilic surface: 74.039

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.