MMsINC Database Search


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MMsINC code: MMs00075103

Type: Neutral
Formula: C₁₄H₁₁N₃O₂S

SMILES:

s1ccnc1NC(=O)\C(=C\c1ccc(OC)cc1)\C#N

InChI:

InChI=1/C14H11N3O2S/c1-19-12-4-2-10(3-5-12)8-11(9-15)13(18)17-14-16-6-7-20-14/h2-8H,1H3,(H,16,17,18)/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6311 kcal/mol

Physical Properties
Molecular Weight: 285.327 g/mol	logS: -3.7694	SlogP: 2.69738	Reactive groups: 0

Topological Properties
Globularity: 0.0112434	Sterimol/B1: 2.49971	Sterimol/B2: 2.88349	Sterimol/B3: 3.18408
Sterimol/B4: 5.57575	Sterimol/L: 17.7786

Surface and Volume Properties
Accessible surface: 508.103	Positive charged surface: 296.549	Negative charged surface: 211.554	Volume: 257.625
Hydrophobic surface: 373.316	Hydrophilic surface: 134.787

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.