MMsINC Database Search


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MMsINC code: MMs02597153

Type: Neutral
Formula: C₁₀H₁₂N₄S

SMILES:

S\C(=N\N=C/c1ncccc1)\NCC=C

InChI:

InChI=1/C10H12N4S/c1-2-6-12-10(15)14-13-8-9-5-3-4-7-11-9/h2-5,7-8H,1,6H2,(H2,12,14,15)/b13-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8178 kcal/mol

Physical Properties
Molecular Weight: 220.3 g/mol	logS: -2.30045	SlogP: 1.4769	Reactive groups: 0

Topological Properties
Globularity: 0.0169673	Sterimol/B1: 2.26958	Sterimol/B2: 3.15028	Sterimol/B3: 3.17063
Sterimol/B4: 6.36408	Sterimol/L: 14.3808

Surface and Volume Properties
Accessible surface: 455.585	Positive charged surface: 288.522	Negative charged surface: 167.063	Volume: 215.125
Hydrophobic surface: 278.202	Hydrophilic surface: 177.383

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.