MMsINC Database Search


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MMsINC code: MMs02009400

Type: Neutral
Formula: C₁₀H₁₃N₃OS

SMILES:

S\C(=N/N=C(\C)/c1ccc(O)cc1)\NC

InChI:

InChI=1/C10H13N3OS/c1-7(12-13-10(15)11-2)8-3-5-9(14)6-4-8/h3-6,14H,1-2H3,(H2,11,13,15)/b12-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8826 kcal/mol

Physical Properties
Molecular Weight: 223.3 g/mol	logS: -2.85365	SlogP: 1.6214	Reactive groups: 0

Topological Properties
Globularity: 0.0436637	Sterimol/B1: 2.13378	Sterimol/B2: 2.50792	Sterimol/B3: 3.07397
Sterimol/B4: 7.65248	Sterimol/L: 12.4196

Surface and Volume Properties
Accessible surface: 448.147	Positive charged surface: 285.604	Negative charged surface: 162.543	Volume: 211.5
Hydrophobic surface: 297.252	Hydrophilic surface: 150.895

Pharmacophoric Properties
Hydrogen bond donors: 2	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.