MMsINC Database Search


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MMsINC code: MMs03668393

Type: Neutral
Formula: C₁₀H₉N₃OS

SMILES:

s1cc(nc1NC(=O)C)-c1ccncc1

InChI:

InChI=1/C10H9N3OS/c1-7(14)12-10-13-9(6-15-10)8-2-4-11-5-3-8/h2-6H,1H3,(H,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.9095 kcal/mol

Physical Properties
Molecular Weight: 219.268 g/mol	logS: -2.20274	SlogP: 2.1635	Reactive groups: 0

Topological Properties
Globularity: 0.00528343	Sterimol/B1: 2.18007	Sterimol/B2: 2.51222	Sterimol/B3: 3.8436
Sterimol/B4: 4.67935	Sterimol/L: 14.2287

Surface and Volume Properties
Accessible surface: 416.217	Positive charged surface: 256.379	Negative charged surface: 159.838	Volume: 196
Hydrophobic surface: 322.859	Hydrophilic surface: 93.358

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.