MMsINC Database Search


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MMsINC code: MMs00442270

Type: Neutral
Formula: C₁₂H₁₃N₃O₂S

SMILES:

s1c(-c2ccncc2)c(nc1NC(OCC)=O)C

InChI:

InChI=1/C12H13N3O2S/c1-3-17-12(16)15-11-14-8(2)10(18-11)9-4-6-13-7-5-9/h4-7H,3H2,1-2H3,(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.5008 kcal/mol

Physical Properties
Molecular Weight: 263.321 g/mol	logS: -2.9128	SlogP: 3.08192	Reactive groups: 0

Topological Properties
Globularity: 0.0245764	Sterimol/B1: 2.74036	Sterimol/B2: 2.81908	Sterimol/B3: 3.5962
Sterimol/B4: 4.38322	Sterimol/L: 16.7778

Surface and Volume Properties
Accessible surface: 492.243	Positive charged surface: 334.486	Negative charged surface: 157.756	Volume: 241.5
Hydrophobic surface: 371.956	Hydrophilic surface: 120.287

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.