MMsINC Database Search


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MMsINC code: MMs03227957

Type: Neutral
Formula: C₁₅H₁₃N₃OS

SMILES:

S(CC#N)c1nc(ccn1)\C=C\c1ccc(OC)cc1

InChI:

InChI=1/C15H13N3OS/c1-19-14-6-3-12(4-7-14)2-5-13-8-10-17-15(18-13)20-11-9-16/h2-8,10H,11H2,1H3/b5-2+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.9212 kcal/mol

Physical Properties
Molecular Weight: 283.355 g/mol	logS: -4.73883	SlogP: 3.27128	Reactive groups: 0

Topological Properties
Globularity: 0.00458388	Sterimol/B1: 2.37601	Sterimol/B2: 2.3767	Sterimol/B3: 4.4047
Sterimol/B4: 4.89345	Sterimol/L: 19.4008

Surface and Volume Properties
Accessible surface: 550.261	Positive charged surface: 335.939	Negative charged surface: 214.322	Volume: 274.625
Hydrophobic surface: 383.381	Hydrophilic surface: 166.88

Pharmacophoric Properties
Hydrogen bond donors: 0	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.