MMsINC Database Search


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MMsINC code: MMs02201000

Type: Neutral
Formula: C₁₁H₁₃N₃O₂S

SMILES:

S1\C(\NC(=O)C1Cc1ccc(OC)cc1)=N\N

InChI:

InChI=1/C11H13N3O2S/c1-16-8-4-2-7(3-5-8)6-9-10(15)13-11(14-12)17-9/h2-5,9H,6,12H2,1H3,(H,13,14,15)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5591 kcal/mol

Physical Properties
Molecular Weight: 251.31 g/mol	logS: -3.40754	SlogP: 0.69897	Reactive groups: 0

Topological Properties
Globularity: 0.0495645	Sterimol/B1: 2.47796	Sterimol/B2: 3.77873	Sterimol/B3: 3.93454
Sterimol/B4: 5.39742	Sterimol/L: 14.3806

Surface and Volume Properties
Accessible surface: 463.513	Positive charged surface: 295.645	Negative charged surface: 167.868	Volume: 225
Hydrophobic surface: 255.777	Hydrophilic surface: 207.736

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.