MMsINC Database Search


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MMsINC code: MMs02325701

Type: Neutral
Formula: C₁₀H₁₂N₄OS

SMILES:

S=C1N=CNc2n(cnc12)C1OC(CC1)C

InChI:

InChI=1/C10H12N4OS/c1-6-2-3-7(15-6)14-5-13-8-9(14)11-4-12-10(8)16/h4-7H,2-3H2,1H3,(H,11,12,16)/t6-,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5112 kcal/mol

Physical Properties
Molecular Weight: 236.299 g/mol	logS: -3.20638	SlogP: 1.8054	Reactive groups: 0

Topological Properties
Globularity: 0.0599689	Sterimol/B1: 2.7769	Sterimol/B2: 3.37436	Sterimol/B3: 3.67362
Sterimol/B4: 4.67357	Sterimol/L: 13.9626

Surface and Volume Properties
Accessible surface: 431.5	Positive charged surface: 275.255	Negative charged surface: 156.245	Volume: 211.875
Hydrophobic surface: 238.826	Hydrophilic surface: 192.674

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.