MMsINC Database Search


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MMsINC code: MMs02712482

Type: Neutral
Formula: C₁₀H₁₃N₃OS

SMILES:

S=C(NC(=O)c1cccnc1)NC(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8585 kcal/mol

Physical Properties
Molecular Weight: 223.3 g/mol	logS: -2.39078	SlogP: 1.0943	Reactive groups: 0

Topological Properties
Globularity: 0.0363722	Sterimol/B1: 2.42964	Sterimol/B2: 2.5626	Sterimol/B3: 3.99303
Sterimol/B4: 5.37667	Sterimol/L: 14.4878

Surface and Volume Properties
Accessible surface: 437.577	Positive charged surface: 283.18	Negative charged surface: 154.397	Volume: 211.625
Hydrophobic surface: 272.318	Hydrophilic surface: 165.259

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.